2-Chloro-6-nitroquinoline-4-carbonitrile

Introduction

CAS No. :	81257-01-4	MDL No. :	MFCD20441510
Formula :	C10H4ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIMXXBDBGFUZEO-UHFFFAOYSA-N
M.W :	233.61	Pubchem ID :	54592864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.29
TPSA :	82.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.0961 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0192 mg/ml ; 0.0000821 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0378 mg/ml ; 0.000162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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