CAS RN: 198481-33-3
Bazedoxifene acetate
Product Availability
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5 package records5 with current stock1 grade group
- Product code: LINB857902
198481-33-3 / acetic acid;1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
Basic Information
CAS
198481-33-3
Multi CAS
No
Molecular Formula
C32H38N2O5
Molecular Weight
530.700000
Exact Mass
530.278072
SMILES
CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O.CC(=O)O
InChI
InChI=1S/C30H34N2O3.C2H4O2/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;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4)
InChIKey
OMZAMQFQZMUNTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
21
Fraction Csp3
0.34
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
154.7
TPSA
95.16
LogP / Solubility
WLOGP
6.42
MLOGP
5.69
XLogP3
6.42
Consensus LogP
6.18
Log S (ESOL)
-7.11
Class (ESOL)
Insoluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5
Safety & Transport
Pictogram(s)
Health Hazard
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H361 (93.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
H410 (93.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501
