(E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol

Introduction

CAS No. :	10083-24-6	MDL No. :	MFCD00221715
Formula :	C14H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	244.24	Pubchem ID :	-
Synonyms :	Astringenin;trans-Piceatannol;NSC 622471;trans-3,3',4,5'-Tetrahydroxystilbene;trans-Picetannol	Chemical Name :	(E)-4-(3,5-Dihydroxystyryl)benzene-1,2-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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0742 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0148 mg/ml ; 0.0000605 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 :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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