(E)-3-(3-Hydroxyphenyl)acrylic acid

Introduction

CAS No. :	14755-02-3	MDL No. :	MFCD00004390
Formula :	C9H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKSDGJDHHZEWEP-SNAWJCMRSA-N
M.W :	164.16	Pubchem ID :	637541
Synonyms :	(E)-m-Coumaric acid	Chemical Name :	(E)-3-(3-Hydroxyphenyl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.13
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	0.981 mg/ml ; 0.00598 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.397 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	8.67 mg/ml ; 0.0528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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