3-(3,4-Dimethoxyphenyl)-2-(pyridin-3-yl)acrylonitrile

Introduction

CAS No. :	136831-48-6	MDL No. :	MFCD00236444
Formula :	C16H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	266.29	Pubchem ID :	-
Synonyms :	Tyrphostin RG13022	Chemical Name :	3-(3,4-Dimethoxyphenyl)-2-(pyridin-3-yl)acrylonitrile

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.15
TPSA :	55.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.137 mg/ml ; 0.000513 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.112 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.00282 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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