(Z)-2-Methoxy-5-(3,4,5-trimethoxystyryl)phenol

Introduction

CAS No. :	117048-59-6	MDL No. :	MFCD03453309
Formula :	C18H20O5	Boiling Point :	-
Linear Structure Formula :	(CH3O)3C6H2CHCHC6H3(OCH3)(OH)	InChI Key :	HVXBOLULGPECHP-WAYWQWQTSA-N
M.W :	316.35	Pubchem ID :	5351344
Synonyms :	CRC 87-09;Combrestatin A4;CA4	Chemical Name :	(Z)-2-Methoxy-5-(3,4,5-trimethoxystyryl)phenol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.8
TPSA :	57.15 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 :	Yes
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.73
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) :	-4.14
Solubility :	0.0232 mg/ml ; 0.0000733 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00774 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00379 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311-P305+P351+P338+P310-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H311+H331-H318	Packing Group:	Ⅲ
GHS Pictogram:

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