2,6-Bis(chloromethyl)pyridine hydrochloride

Introduction

CAS No. :	55422-79-2	MDL No. :	MFCD00185582
Formula :	C7H8Cl3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGBGOYAWNBDXCH-UHFFFAOYSA-N
M.W :	212.50	Pubchem ID :	12196500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.73
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	0.0
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.21 mg/ml ; 0.00099 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.815 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0184 mg/ml ; 0.0000865 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	1759
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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