N-(4-Chlorobenzyl)cyclopentanamine

Introduction

CAS No. :	66063-15-8	MDL No. :	MFCD03863988
Formula :	C12H16ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIXHUNCZQIRQOG-UHFFFAOYSA-N
M.W :	209.72	Pubchem ID :	834083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.14
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.113 mg/ml ; 0.000538 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.161 mg/ml ; 0.000769 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00488 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P312-P302+P352-P304+P340-P312-P321-P322-P330-P332+P313-P362-P391-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H302-H311-H315-H331-H400-H410	Packing Group:	Ⅲ
GHS Pictogram:

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