Benzyl 4-(aminomethyl)piperidine-1-carboxylate hydrochloride

Introduction

CAS No. :	172348-57-1	MDL No. :	MFCD09864876
Formula :	C14H21ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWZKVXJIWSTEFW-UHFFFAOYSA-N
M.W :	284.78	Pubchem ID :	44784927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.1
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.347 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.265 mg/ml ; 0.000929 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.262 mg/ml ; 0.00092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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