(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one

Introduction

CAS No. :	19879-32-4	MDL No. :	MFCD11617359
Formula :	C20H20O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAUREGNZECGNQS-IBGZPJMESA-N
M.W :	324.37	Pubchem ID :	14236566
Synonyms :	Corylifolin	Chemical Name :	(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.27
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.0078 mg/ml ; 0.0000241 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00192 mg/ml ; 0.00000591 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00187 mg/ml ; 0.00000577 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

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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