2-(Chloromethyl)-3-methylpyridine hydrochloride

Introduction

CAS No. :	4370-22-3	MDL No. :	MFCD07781109
Formula :	C7H9Cl2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DCKALIKGFDMDHB-UHFFFAOYSA-N
M.W :	178.06	Pubchem ID :	13058683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.93
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) :	-9.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.53
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	0.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.27
Solubility :	333.0 mg/ml ; 1.87 mol/l
Class :	Highly soluble
Log S (Ali) :	2.8
Solubility :	113000.0 mg/ml ; 636.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0698 mg/ml ; 0.000392 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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