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

Introduction

CAS No. :	20784-60-5	MDL No. :	MFCD02183383
Formula :	C21H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUGCRBMNFSAUOC-YRNVUSSQSA-N
M.W :	338.40	Pubchem ID :	5321765
Synonyms :	4'-O-Methylbroussochalcone B	Chemical Name :	(E)-1-(2-Hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl)-3-(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 :	100.51
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) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	5.43
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	4.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.00163 mg/ml ; 0.00000481 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.59
Solubility :	0.0000874 mg/ml ; 0.000000258 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 :	3.1

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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