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CAS 31477-60-8 Centchroman molecular structure lightbox
CAS RN: 31477-60-8

Centchroman

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250804 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS31477-60-8
  • Purity/Analytical Methods: >99.0%
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31477-60-8 / 1-[2-[4-[(3R,4R)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]ethyl]pyrrolidine

Standard CAS: 31477-60-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31477-60-8
Multi CAS
Yes
Molecular Formula
C30H35NO3
Molecular Weight
457.600000
Exact Mass
457.261694
InChI
InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1
InChIKey
XZEUAXYWNKYKPL-URLMMPGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
136.34
TPSA
30.93

LogP / Solubility

WLOGP
6.26
MLOGP
5.54
XLogP3
6.2
Consensus LogP
6
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-7.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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