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CAS 198481-32-2 Bazedoxifene molecular structure lightbox
CAS RN: 198481-32-2

Bazedoxifene

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  • Product code: starshine_CAS198481-32-2
  • Purity/Analytical Methods: >99.0%
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198481-32-2 / 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

Standard CAS: 198481-32-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
198481-32-2
Multi CAS
No
Molecular Formula
C30H34N2O3
Molecular Weight
470.600000
Exact Mass
470.256943
SMILES
CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O
InChI
InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
InChIKey
UCJGJABZCDBEDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
141.39
TPSA
57.86

LogP / Solubility

WLOGP
6.33
MLOGP
5.6
XLogP3
6.1
Consensus LogP
6.01
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
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)
-1.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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