4-Methylquinolin-2(1H)-one

Introduction

CAS No. :	607-66-9	MDL No. :	MFCD00790771
Formula :	C10H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	159.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.53
TPSA :	32.86 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	1.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.935 mg/ml ; 0.00587 mol/l
Class :	Soluble
Log S (Ali) :	-1.54
Solubility :	4.61 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0166 mg/ml ; 0.000104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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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