6-Chloropicolinonitrile

Introduction

CAS No. :	33252-29-8	MDL No. :	MFCD00274527
Formula :	C6H3ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PGZHSVWXFKKCNR-UHFFFAOYSA-N
M.W :	138.55	Pubchem ID :	118424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.96
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.59 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.758 mg/ml ; 0.00547 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.278 mg/ml ; 0.002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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