(E)-5-(4-hydroxy-3-methoxystyryl)benzene-1,3-diol

Introduction

CAS No. :	32507-66-7	MDL No. :	MFCD12407151
Formula :	C15H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANNNBEZJTNCXHY-NSCUHMNNSA-N
M.W :	258.27	Pubchem ID :	5318650
Synonyms :	ISOR	Chemical Name :	(E)-5-(4-hydroxy-3-methoxystyryl)benzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	74.37
TPSA :	69.92 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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0275 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-4.74
Solubility :	0.00465 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.1 mg/ml ; 0.000388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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

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