(E)-2-Cyano-3-(3,4-dihydroxyphenyl)acrylic acid

Introduction

CAS No. :	122520-79-0	MDL No. :	MFCD09739079
Formula :	C10H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJMWBHLWSMKFSM-XVNBXDOJSA-N
M.W :	205.17	Pubchem ID :	5328793
Synonyms :	AG30	Chemical Name :	(E)-2-Cyano-3-(3,4-dihydroxyphenyl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.71
TPSA :	101.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.24 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-2.81
Solubility :	0.314 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	32.3 mg/ml ; 0.157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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