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CAS 166518-60-1 Avasimibe molecular structure lightbox
CAS RN: 166518-60-1

Avasimibe

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  • Product code: starshine_CAS166518-60-1
  • Purity/Analytical Methods: >99.0%
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166518-60-1 / [2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

Standard CAS: 166518-60-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166518-60-1
Multi CAS
No
Molecular Formula
C29H43NO4S
Molecular Weight
501.700000
Exact Mass
501.291280
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
InChIKey
PTQXTEKSNBVPQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
144.72
TPSA
72.47

LogP / Solubility

WLOGP
7.29
MLOGP
6.45
XLogP3
8.2
Consensus LogP
7.31
Log S (ESOL)
-7.13
Class (ESOL)
Insoluble
Log S (Ali)
-8.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
2.5

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