Methyl 4-amino-1-(4-chlorobenzyl)piperidine-4-carboxylate dihydrochloride

Introduction

CAS No. :	1210494-26-0	MDL No. :	MFCD08543515
Formula :	C14H21Cl3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTUTUBUEURQDLJ-UHFFFAOYSA-N
M.W :	355.69	Pubchem ID :	45789709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.72
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 :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0297 mg/ml ; 0.0000836 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.025 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0508 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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