2-(Chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine hydrochloride

Introduction

CAS No. :	153259-31-5	MDL No. :	MFCD06658231
Formula :	C11H17Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNVYUQSFAJMSCS-UHFFFAOYSA-N
M.W :	266.16	Pubchem ID :	18792742
Synonyms :		Chemical Name :	2-(Chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.93
TPSA :	31.35 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.253 mg/ml ; 0.00095 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.314 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00798 mg/ml ; 0.00003 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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