1-(4-Methoxybenzyl)piperidin-4-amine dihydrochloride

Introduction

CAS No. :	57645-54-2	MDL No. :	MFCD11983588
Formula :	C13H22Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKRQIQMBHGWBLN-UHFFFAOYSA-N
M.W :	293.23	Pubchem ID :	22748841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.27
TPSA :	38.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.081 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.114 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.248 mg/ml ; 0.000847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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