7-(Dimethylamino)-4-methyl-2H-chromen-2-one

Introduction

CAS No. :	87-01-4	MDL No. :	MFCD00006862
Formula :	C12H13NO2	Boiling Point :	-
Linear Structure Formula :	(CH3)2NC6H3C(CH3)CHCOO	InChI Key :	GZEYLLPOQRZUDF-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	6867
Synonyms :		Chemical Name :	7-(Dimethylamino)-4-methyl-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.66
TPSA :	33.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.191 mg/ml ; 0.00094 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.384 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0156 mg/ml ; 0.0000767 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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