(E)-4-(3,5-Dimethoxystyryl)phenol

Introduction

CAS No. :	537-42-8	MDL No. :
Formula :	C16H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLEUZFDZJKSGMX-ONEGZZNKSA-N
M.W :	256.30	Pubchem ID :	5281727
Synonyms :	3',5'-Dimethoxy Resveratrol;trans-3,5-Dimethoxy-4'-Hydroxystilbene;PS;3',5'-Dimethoxy-4-Stilbenol	Chemical Name :	(E)-4-(3,5-Dimethoxystyryl)phenol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.82
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0248 mg/ml ; 0.0000969 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.0133 mg/ml ; 0.0000517 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00524 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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