(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)acrylamide

Introduction

CAS No. :	133550-34-2	MDL No. :	MFCD00209865
Formula :	C19H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSQOBTOAOGXIFL-LFIBNONCSA-N
M.W :	322.36	Pubchem ID :	5328770
Synonyms :	Tyrphostin AG 555;TYRPHOSTINB46	Chemical Name :	(E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.16
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.85
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.059 mg/ml ; 0.000183 mol/l
Class :	Soluble
Log S (Ali) :	-4.79
Solubility :	0.00522 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00237 mg/ml ; 0.00000736 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

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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