(E)-5-(4-Hydroxystyryl)benzene-1,3-diol

Introduction

CAS No. :	501-36-0	MDL No. :	MFCD00133799
Formula :	C14H12O3	Boiling Point :	-
Linear Structure Formula :	C6H5C2H2C6H5O3	InChI Key :	LUKBXSAWLPMMSZ-OWOJBTEDSA-N
M.W :	228.24	Pubchem ID :	445154
Synonyms :	trans-Resveratrol;SRT501;Vineatrol 20M.;Resvida;CA1201;RM1812;(E)-Resveratrol	Chemical Name :	(E)-5-(4-Hydroxystyryl)benzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.88
TPSA :	60.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0551 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0193 mg/ml ; 0.0000844 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.118 mg/ml ; 0.000516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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