ID: ALA5272509

Max Phase: Preclinical

Molecular Formula: C15H22O5

Molecular Weight: 282.34

Representations

Canonical SMILES:  CC1=C2[C@H](C)[C@@H](C)O[C@]23O[C@H](C)[C@@H](C)O[C@@]3(O)CC1=O

Standard InChI:  InChI=1S/C15H22O5/c1-7-9(3)19-15-13(7)8(2)12(16)6-14(15,17)18-10(4)11(5)20-15/h7,9-11,17H,6H2,1-5H3/t7-,9-,10-,11-,14+,15+/m1/s1

Standard InChI Key:  ZKJBPMKFQZIISQ-BGBIVJGGSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 282.34

Molecular Weight (Monoisotopic): 282.1467

AlogP: 1.54

#Rotatable Bonds: 0

Polar Surface Area: 64.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.95

CX Basic pKa:

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: 1.83

References

1. Chuanxin Z, Shengzheng W, Lei D, Duoli X, Jin L, Fuzeng R, Aiping L, Ge Z..  (2020)  Progress in 11β-HSD1 inhibitors for the treatment of metabolic diseases: A comprehensive guide to their chemical structure diversity in drug development.,  191  [PMID:32088493] [10.1016/j.ejmech.2020.112134]

Source

Source(1):

• Scientific Literature