2-Chloro-4-ethylquinoline-3-carbonitrile

Introduction

CAS No. :	101617-64-5	MDL No. :	MFCD27996494
Formula :	C12H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATPCYFPDBTVACV-UHFFFAOYSA-N
M.W :	216.67	Pubchem ID :	21792841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.24
TPSA :	36.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0259 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0161 mg/ml ; 0.0000742 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00136 mg/ml ; 0.00000628 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P363-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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