Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Introduction

CAS No. :	3939-01-3	MDL No. :	MFCD00012799
Formula :	C14H18ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BRADBAOVPACOQQ-UHFFFAOYSA-N
M.W :	283.75	Pubchem ID :	107479
Synonyms :		Chemical Name :	Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.2
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.343 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.504 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.153 mg/ml ; 0.000541 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

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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