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CAS 136668-42-3 Quiflapon molecular structure lightbox
CAS RN: 136668-42-3

Quiflapon

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2 package records0 with current stock2 grade groups
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Batchno.20250420 5mg / 10mg Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS136668-42-3
  • Purity/Analytical Methods: >99.0%
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136668-42-3 / 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

Standard CAS: 136668-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136668-42-3
Multi CAS
No
Molecular Formula
C34H35ClN2O3S
Molecular Weight
587.200000
Exact Mass
586.205692
SMILES
CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)O
InChI
InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
InChIKey
NZOONKHCNQFYCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
25
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
169.3
TPSA
64.35

LogP / Solubility

WLOGP
9.01
MLOGP
7.98
XLogP3
8.2
Consensus LogP
8.4
Log S (ESOL)
-9.02
Class (ESOL)
Insoluble
Log S (Ali)
-10.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.04
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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