1-Benzyl 3-ethyl piperidine-1,3-dicarboxylate

Introduction

CAS No. :	310454-53-6	MDL No. :	MFCD06657752
Formula :	C16H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	291.34	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.33
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.399 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.21 mg/ml ; 0.000722 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.101 mg/ml ; 0.000348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

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

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