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CAS 196309-76-9 BAY 11-7085 molecular structure lightbox
CAS RN: 196309-76-9

BAY 11-7085

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  • Product code: ICTB4845
  • Purity/Analytical Methods: >97.0%(N)
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196309-76-9 / (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile

Standard CAS: 196309-76-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
196309-76-9
Multi CAS
No
Molecular Formula
C13H15NO2S
Molecular Weight
249.330000
Exact Mass
249.082350
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)/C=C/C#N
InChI
InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+
InChIKey
VHKZGNPOHPFPER-ONNFQVAWSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.08
TPSA
57.93

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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