Compounds

ALA3706483

Name:
Hydroxymeprobamate

Mol. Formula:
C9H18N2O5

M.W.:
234.25

Type:
Small molecule

AlogP:
-0.04

Polar Surface Area:
124.87

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA3706482

Name:
N-glucuronide meprobamate

Cas Number:
58569-76-9

Mol. Formula:
C15H26N2O10

M.W.:
394.38

Type:
Small molecule

AlogP:
-1.49

Polar Surface Area:
197.87

HBA:
9

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3706481

Name:
Hydroxymeprobamate

Cas Number:
3567-43-9

Mol. Formula:
C9H18N2O5

M.W.:
234.25

Type:
Small molecule

AlogP:
-0.05

Polar Surface Area:
124.87

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3706480

Name:
Hydroxycarisoprodol

Cas Number:
3424-34-8

Mol. Formula:
C12H24N2O5

M.W.:
276.33

Type:
Small molecule

AlogP:
0.99

Polar Surface Area:
110.88

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3706479

Name:

Mol. Formula:
C19H22NO5S2+

M.W.:
408.52

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
71.59

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3706478

Name:

Cas Number:
53439-38-6

Mol. Formula:
C6H6O3S

M.W.:
158.18

Type:
Small molecule

AlogP:
0.87

Polar Surface Area:
57.53

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.67

DETAILS

ALA3706477

Name:

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3706476

Name:

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3706475

Name:

Mol. Formula:
C4H6O2S

M.W.:
118.16

Type:
Small molecule

AlogP:
-0.07

Polar Surface Area:
40.46

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.47

DETAILS

ALA3706474

Name:

Mol. Formula:
C15H18NO4S+

M.W.:
308.38

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
55.90

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3706473

Name:

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3706472

Name:

Mol. Formula:
C29H41N4O13S3+

M.W.:
749.86

Type:
Small molecule

AlogP:
-2.74

Polar Surface Area:
278.57

HBA:
15

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA3706471

Name:

Mol. Formula:
C29H39N4O11S3+

M.W.:
715.85

Type:
Small molecule

AlogP:
-0.84

Polar Surface Area:
238.11

HBA:
13

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3706470

Name:

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3706469

Name:

Mol. Formula:

M.W.:

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3706468

Name:

Mol. Formula:
C19H24NO6S2+

M.W.:
426.54

Type:
Small molecule

AlogP:
0.55

Polar Surface Area:
99.52

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA3706467

Name:

Mol. Formula:
C19H22NO5S2+

M.W.:
408.52

Type:
Small molecule

AlogP:
1.59

Polar Surface Area:
71.59

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3706466

Name:

Cas Number:
4746-63-8

Mol. Formula:
C10H8O3S2

M.W.:
240.31

Type:
Small molecule

AlogP:
2.13

Polar Surface Area:
57.53

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.86

DETAILS

ALA3706465

Name:
N-methylscopine

Cas Number:
79027-55-7

Mol. Formula:
C9H16NO2+

M.W.:
170.23

Type:
Small molecule

AlogP:
-0.26

Polar Surface Area:
32.76

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
Y

QED Weighted:
0.40

DETAILS

ALA3706464

Name:
O-demethyl 4-hydroxymethyl ambrisentan

Mol. Formula:
C21H20N2O5

M.W.:
380.40

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
112.77

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.57

DETAILS