(E)-5-(4-Acetoxystyryl)-1,3-phenylene diacetate

Introduction

CAS No. :	42206-94-0	MDL No. :	MFCD01546481
Formula :	C20H18O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDAYUJSOJIMKIS-SNAWJCMRSA-N
M.W :	354.35	Pubchem ID :	5962587
Synonyms :	Triacetylresveratrol;Resveratrol triacetate;3,5,4'-Tri-O-acetylresveratrol;Acetyl Resveratrol	Chemical Name :	(E)-5-(4-Acetoxystyryl)-1,3-phenylene diacetate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.31
TPSA :	78.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0335 mg/ml ; 0.0000946 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00577 mg/ml ; 0.0000163 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00228 mg/ml ; 0.00000644 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.79

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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