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CAS 156963-66-5 3-(2-CHLORO-4-METHYLBENZOYL)-4-PHENYLTHIOBICYCLO[3,2,1]OCT-2-EN-4-ONE molecular structure lightbox
CAS RN: 156963-66-5

3-(2-CHLORO-4-METHYLBENZOYL)-4-PHENYLTHIOBICYCLO[3,2,1]OCT-2-EN-4-ONE

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  • Product code: starshine_CAS156963-66-5
  • Purity/Analytical Methods: >99.0%
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156963-66-5 / 3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one

Standard CAS: 156963-66-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
156963-66-5
Multi CAS
No
Molecular Formula
C22H19ClO4S2
Molecular Weight
447.000000
Exact Mass
446.041329
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl
InChI
InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3
InChIKey
VIXCLRUCUMWJFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
114.06
TPSA
68.28

LogP / Solubility

WLOGP
4.97
MLOGP
4.4
XLogP3
4.4
Consensus LogP
4.59
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 55 of 55 companies. For more detailed information, please visit ECHA C&L website. H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H371: May cause damage to organs [Warning Specific target organ toxicity, single exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P260, P264, P270, P273, P280, P308+P316, P318, P391, P405, and P501

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