(E)-3-(4-Hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

Introduction

CAS No. :	58749-22-7	MDL No. :	MFCD01417903
Formula :	C21H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAZSKMJFUPEHHW-DHZHZOJOSA-N
M.W :	338.40	Pubchem ID :	5318998
Synonyms :		Chemical Name :	(E)-3-(4-Hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.39
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00351 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.04
Solubility :	0.00031 mg/ml ; 0.000000916 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.0023 mg/ml ; 0.00000679 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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