(E)-3-((4-(tert-Butyl)phenyl)sulfonyl)acrylonitrile

Introduction

CAS No. :	196309-76-9	MDL No. :	MFCD01862602
Formula :	C13H15NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VHKZGNPOHPFPER-ONNFQVAWSA-N
M.W :	249.33	Pubchem ID :	5353432
Synonyms :	BAY 11-7083	Chemical Name :	(E)-3-((4-(tert-Butyl)phenyl)sulfonyl)acrylonitrile

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.69
TPSA :	66.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.179 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0459 mg/ml ; 0.000184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0482 mg/ml ; 0.000193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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