Raloxifene (4-glucuronidation)

ID: ALA1908112

PubChem CID: 57390898

Max Phase: Preclinical

Molecular Formula: C34H35NO10S

Molecular Weight: 649.72

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Raloxifene (4-Glucuronidation) | Raloxifene (4-Glucuronidation)|CHEMBL1908112

Canonical SMILES:  O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)sc2cc(O)ccc12

Standard InChI:  InChI=1S/C34H35NO10S/c36-21-8-13-24-25(18-21)46-32(20-6-11-23(12-7-20)44-34-30(40)28(38)29(39)31(45-34)33(41)42)26(24)27(37)19-4-9-22(10-5-19)43-17-16-35-14-2-1-3-15-35/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29-,30+,31-,34-/m0/s1

Standard InChI Key:  VHXYPEXOSLGZKH-FJMCWGSISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1908112

   Raloxifene (4-Glucuronidation)

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

Calculated Properties

Molecular Weight: 649.72

Molecular Weight (Monoisotopic): 649.1982

AlogP: 3.64

#Rotatable Bonds: 10

Polar Surface Area: 166.22

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.40

CX Basic pKa: 8.00

CX LogP: 1.38

CX LogD: 1.30

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: 0.23

References

1. Kiang TK, Ensom MH, Chang TK..  (2005)  UDP-glucuronosyltransferases and clinical drug-drug interactions.,  106  (1): [PMID:15781124] [10.1016/j.pharmthera.2004.10.013]

Source

Source(1):

• Scientific Literature