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

Introduction

CAS No. :	29700-22-9	MDL No. :	MFCD11974969
Formula :	C14H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDHAOJSHSJQANO-OWOJBTEDSA-N
M.W :	244.24	Pubchem ID :	5281717
Synonyms :	trans-Oxyresveratrol;trans-2',3,4',5-Tetramethoxystilbene	Chemical Name :	(E)-4-(3,5-Dihydroxystyryl)benzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	69.9
TPSA :	80.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0845 mg/ml ; 0.000346 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0183 mg/ml ; 0.000075 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.475 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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