Compounds

ALA5303393

Name:
VARENICLINE TARTRATE

Mol. Formula:
C17H19N3O6

M.W.:
361.35

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
37.81

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.72

DETAILS

ALA5315126

Name:
FOLLITROPIN BETA

Mol. Formula:

M.W.:

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5315125

Name:
DUVELISIB MONOHYDRATE

Mol. Formula:
C22H19ClN6O2

M.W.:
434.89

Type:
Small molecule

AlogP:
4.48

Polar Surface Area:
88.49

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA5315123

Name:
DIFELIKEFALIN ACETATE

Mol. Formula:
C38H57N7O8

M.W.:
739.91

Type:
Protein

AlogP:
0.83

Polar Surface Area:
222.97

HBA:
8

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5315121

Name:
TECOVIRIMAT MONOHYDRATE

Mol. Formula:
C19H17F3N2O4

M.W.:
394.35

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
66.48

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA5315120

Name:
ODEVIXIBAT SESQUIHYDRATE

Mol. Formula:
C74H102N8O19S4

M.W.:
1535.93

Type:
Small molecule

AlogP:
5.88

Polar Surface Area:
174.37

HBA:
9

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA5315119

Name:
UPADACITINIB HEMIHYDRATE

Mol. Formula:
C34H40F6N12O3

M.W.:
778.76

Type:
Small molecule

AlogP:
2.91

Polar Surface Area:
78.32

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5315081

Name:
PATIROMER SORBITEX CALCIUM

Mol. Formula:

M.W.:

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314650

Name:
TECHNETIUM TC-99M LABELED CARBON

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314649

Name:
RITLECITINIB TOSYLATE

Mol. Formula:
C22H27N5O4S

M.W.:
457.56

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
73.91

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA5314382

Name:
PASIREOTIDE PAMOATE

Mol. Formula:
C81H82N10O15

M.W.:
1435.60

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314380

Name:
PASIREOTIDE DIASPARTATE

Mol. Formula:
C66H80N12O17

M.W.:
1313.43

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314378

Name:
CASPOFUNGIN ACETATE

Mol. Formula:
C56H96N10O19

M.W.:
1213.43

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314371

Name:
MANGANESE CHLORIDE

Mol. Formula:
H8Cl2MnO4

M.W.:
197.90

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314366

Name:
ESOMEPRAZOLE MAGNESIUM

Mol. Formula:
C34H44MgN6O9S2+2

M.W.:
769.20

Type:
Small molecule

AlogP:
2.90

Polar Surface Area:
83.09

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA5314355

Name:
POLYMYXIN B SULFATE

Mol. Formula:

M.W.:

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314348

Name:
BIVALIRUDIN

Mol. Formula:

M.W.:

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314347

Name:
SEVELAMER CARBONATE

Mol. Formula:

M.W.:

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314346

Name:
VERTEPORFIN

Mol. Formula:

M.W.:

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5314342

Name:
GLUCAGON HYDROCHLORIDE

Mol. Formula:

M.W.:

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS