ID: ALA2068018

Max Phase: Preclinical

Molecular Formula: C21H28O4

Molecular Weight: 344.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](CCC(=O)O)CC2O

Standard InChI:  InChI=1S/C21H28O4/c1-21-9-8-16-15-6-4-14(22)10-12(15)2-5-17(16)20(21)13(11-18(21)23)3-7-19(24)25/h4,6,10,13,16-18,20,22-23H,2-3,5,7-9,11H2,1H3,(H,24,25)/t13-,16+,17+,18?,20-,21+/m0/s1

Standard InChI Key:  KUIIGYWWSATEKH-VGZQISJJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 344.45

Molecular Weight (Monoisotopic): 344.1988

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.59

CX Basic pKa:

CX LogP: 3.60

CX LogD: 0.86

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: 1.99

References

1. Labaree DC, Zhang JX, Harris HA, O'Connor C, Reynolds TY, Hochberg RB..  (2003)  Synthesis and evaluation of B-, C-, and D-ring-substituted estradiol carboxylic acid esters as locally active estrogens.,  46  (10): [PMID:12723952] [10.1021/jm0204340]

Source

Source(1):

• Scientific Literature