2-Chloro-7,8-dihydroquinolin-5(6H)-one

Introduction

CAS No. :	124467-36-3	MDL No. :	MFCD08692066
Formula :	C9H8ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWDDFDLEOYOZLY-UHFFFAOYSA-N
M.W :	181.62	Pubchem ID :	592839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.1
TPSA :	29.96 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.495 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.14 mg/ml ; 0.00625 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0418 mg/ml ; 0.00023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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