3-(3,4-Dihydroxyphenyl)acrylic acid

Introduction

CAS No. :	331-39-5	MDL No. :	MFCD00004392
Formula :	C9H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAIPRVGONGVQAS-DUXPYHPUSA-N
M.W :	180.16	Pubchem ID :	689043
Synonyms :	3,4-Dihydroxycinnamic Acid	Chemical Name :	3-(3,4-Dihydroxyphenyl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.16
TPSA :	77.76 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.32 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.755 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	35.1 mg/ml ; 0.195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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