19879-30-2 (S)-2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-one

Introduction

CAS No. :	19879-30-2	MDL No. :	MFCD06858307
Formula :	C21H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOCGSQHKPZSIKB-FQEVSTJZSA-N
M.W :	338.40	Pubchem ID :	10337211
Synonyms :	7-O-Methylbavachin;Bavachinin A	Chemical Name :	(S)-2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.74
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	4.76
Consensus Log Po/w :	3.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.00497 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00155 mg/ml ; 0.00000457 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.93
Solubility :	0.000395 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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