2-(2-Amino-3-methoxyphenyl)-4H-chromen-4-one

Introduction

CAS No. :	167869-21-8	MDL No. :	MFCD00671789
Formula :	C16H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFWCYNPOPKQOKV-UHFFFAOYSA-N
M.W :	267.28	Pubchem ID :	4713
Synonyms :	NSC 679828	Chemical Name :	2-(2-Amino-3-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 :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.82
TPSA :	65.46 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0472 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.035 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.000338 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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