7-Amino-4-methylquinolin-2(1H)-one

Introduction

CAS No. :	19840-99-4	MDL No. :	MFCD00134256
Formula :	C10H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJXYFLJHTUSJGU-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	88277
Synonyms :	CS124	Chemical Name :	7-Amino-4-methylquinolin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.94
TPSA :	58.88 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.47 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	7.28 mg/ml ; 0.0418 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0406 mg/ml ; 0.000233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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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