7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Introduction

CAS No. :	485-72-3	MDL No. :	MFCD00016948
Formula :	C16H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKQYGTCOTHHOMP-UHFFFAOYSA-N
M.W :	268.26	Pubchem ID :	5280378
Synonyms :	Biochanin B;Flavosil;Formononetol Formononetin;NSC 93360;Formononetol	Chemical Name :	7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.44
TPSA :	59.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0503 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0523 mg/ml ; 0.000195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000558 mg/ml ; 0.00000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

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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