4-Chloropyridine-2,6-dicarbonitrile

Introduction

CAS No. :	55306-66-6	MDL No. :	MFCD00185811
Formula :	C7H2ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQBWVPUACGCUCO-UHFFFAOYSA-N
M.W :	163.56	Pubchem ID :	86346465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.68
TPSA :	60.47 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.913 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.566 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.257 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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