(E)-N-Benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide

Introduction

CAS No. :	133550-30-8	MDL No. :	MFCD00209833
Formula :	C17H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	294.30	Pubchem ID :	-
Synonyms :	Tyrphostin AG490;Tyrphostin B42;Zinc02557947	Chemical Name :	(E)-N-Benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.24
TPSA :	93.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.163 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0286 mg/ml ; 0.0000972 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0135 mg/ml ; 0.0000459 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	3439
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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