ID: ALA1628168

Max Phase: Preclinical

Molecular Formula: C22H30O4

Molecular Weight: 358.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12

Standard InChI:  InChI=1S/C22H30O4/c1-3-26-20(25)12-14-10-13-11-15(23)4-5-16(13)17-8-9-22(2)18(21(14)17)6-7-19(22)24/h4-5,11,14,17-19,21,23-24H,3,6-10,12H2,1-2H3/t14-,17+,18-,19-,21+,22-/m0/s1

Standard InChI Key:  MDPSMJGFMAGIPN-KEKJONKRSA-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: 358.48

Molecular Weight (Monoisotopic): 358.2144

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: 1.93

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