1-(2-Chloroethyl)piperidine hydrochloride

Introduction

CAS No. :	2008-75-5	MDL No. :	MFCD00012837
Formula :	C7H15Cl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFLQQZCRHPIGJU-UHFFFAOYSA-N
M.W :	184.11	Pubchem ID :	74826
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.317 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.31 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.8 mg/ml ; 0.00979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	2928
Hazard Statements:	H300-H314-H413	Packing Group:	Ⅱ
GHS Pictogram:

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