2-Chloro-3-(trichloromethyl)pyridine

Introduction

CAS No. :	72648-12-5	MDL No. :	MFCD00160150
Formula :	C6H3Cl4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZKVGCQBQQFWOV-UHFFFAOYSA-N
M.W :	230.91	Pubchem ID :	606698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.48
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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0386 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0937 mg/ml ; 0.000406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00658 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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