680210-85-9 4-Chloro-2-oxo-1,2-dihydroquinoline-3-carbonitrile

Introduction

CAS No. :	680210-85-9	MDL No. :	MFCD01570117
Formula :	C10H5ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JWBMUCZTOBYSEM-UHFFFAOYSA-N
M.W :	204.61	Pubchem ID :	2777510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.29
TPSA :	56.65 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.457 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.793 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.00988 mg/ml ; 0.0000483 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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