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CAS 1290628-31-7 AZ 12216052 molecular structure lightbox
CAS RN: 1290628-31-7

AZ 12216052

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  • Product code: starshine_CAS1290628-31-7
  • Purity/Analytical Methods: >99.0%
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1290628-31-7 / 2-[(4-bromophenyl)methylsulfanyl]-N-(4-butan-2-ylphenyl)acetamide

Standard CAS: 1290628-31-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1290628-31-7
Multi CAS
No
Molecular Formula
C19H22BrNOS
Molecular Weight
392.400000
Exact Mass
391.060550
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CSCC2=CC=C(C=C2)Br
InChI
InChI=1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)
InChIKey
QKUYZJOTWYRWNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
104.08
TPSA
29.1

LogP / Solubility

WLOGP
5.83
MLOGP
5.16
XLogP3
5.6
Consensus LogP
5.53
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
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)
-0.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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