4-Chloroquinoline-6-carbonitrile

Introduction

CAS No. :	219763-83-4	MDL No. :	MFCD08063204
Formula :	C10H5ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FLRGXIDFVYOCLP-UHFFFAOYSA-N
M.W :	188.61	Pubchem ID :	20493581
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.47
TPSA :	36.68 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.125 mg/ml ; 0.000662 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.208 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00744 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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