1-Benzyl 4-methyl piperidine-1,4-dicarboxylate

Introduction

CAS No. :	138163-07-2	MDL No. :	MFCD06203777
Formula :	C15H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SLMXUTJFULFSMQ-UHFFFAOYSA-N
M.W :	277.32	Pubchem ID :	1512544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.52
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.655 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.473 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.242 mg/ml ; 0.000871 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

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

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