2-Chloro-5-cyano-3-picoline

Introduction

CAS No. :	66909-33-9	MDL No. :	MFCD09261082
Formula :	C7H5ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GKSKRJKZUDHSBZ-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	11708084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.93
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.571 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.777 mg/ml ; 0.00509 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.122 mg/ml ; 0.0008 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P411+P235-P422	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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