(E)-N-(3,4-Dihydroxyphenethyl)-3-(3,4-dihydroxyphenyl)acrylamide

Introduction

CAS No. :	103188-49-4	MDL No. :	MFCD17129090
Formula :	C17H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSMGGLPUXCKRGT-ZZXKWVIFSA-N
M.W :	315.32	Pubchem ID :	10171904
Synonyms :		Chemical Name :	(E)-N-(3,4-Dihydroxyphenethyl)-3-(3,4-dihydroxyphenyl)acrylamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	86.53
TPSA :	110.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.28 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0356 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.101 mg/ml ; 0.000319 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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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