2,6-Dichloropyridine

Introduction

CAS No. :	2402-78-0	MDL No. :	MFCD00006244
Formula :	C5H3Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FILKGCRCWDMBKA-UHFFFAOYSA-N
M.W :	147.99	Pubchem ID :	16989
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.26
TPSA :	12.89 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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.319 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.31 mg/ml ; 0.00885 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.0859 mg/ml ; 0.000581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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