22246-18-0|7-Hydroxy-3,4-dihydroquinolin-2(1H)-one

Introduction

CAS No. :	22246-18-0	MDL No. :	MFCD06410891
Formula :	C9H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKLSFDWYIBUGNT-UHFFFAOYSA-N
M.W :	163.17	Pubchem ID :	2785758
Synonyms :	3,4-Dihydro-7-hydroxy-2(1H)-quinolinone	Chemical Name :	7-Hydroxy-3,4-dihydroquinolin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.56
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.36 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	4.06 mg/ml ; 0.0249 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.426 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P280	UN#:	N/A
Hazard Statements:	H302-H317-H412	Packing Group:	N/A
GHS Pictogram:

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