2,4-Dichloro-5-(chloromethyl)pyridine

Introduction

CAS No. :	73998-96-6	MDL No. :	MFCD04114263
Formula :	C6H4Cl3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PZHIYZLLIBBPFK-UHFFFAOYSA-N
M.W :	196.46	Pubchem ID :	2762728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	44.02
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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.119 mg/ml ; 0.000604 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.343 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0103 mg/ml ; 0.0000522 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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