2-(Chloromethyl)-1-methylpiperidine hydrochloride

Introduction

CAS No. :	27483-92-7	MDL No. :	MFCD09800596
Formula :	C7H15Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZZOFXGSQFRBCS-UHFFFAOYSA-N
M.W :	184.11	Pubchem ID :	12644392
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.22
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.538 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.953 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	3.19 mg/ml ; 0.0173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P305+P351+P338-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine