553-03-7 3,4-Dihydroquinolin-2(1H)-one

Introduction

CAS No. :	553-03-7	MDL No. :	MFCD00016722
Formula :	C9H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TZOYXRMEFDYWDQ-UHFFFAOYSA-N
M.W :	147.17	Pubchem ID :	64796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.54
TPSA :	29.1 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.47 mg/ml ; 0.00999 mol/l
Class :	Soluble
Log S (Ali) :	-1.55
Solubility :	4.12 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.105 mg/ml ; 0.000714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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