Benzyl 4-(ethylamino)piperidine-1-carboxylate

Introduction

CAS No. :	159874-38-1	MDL No. :	MFCD07772083
Formula :	C15H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGRCCDZHIDRWPM-UHFFFAOYSA-N
M.W :	262.35	Pubchem ID :	23369962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.04
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.22

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 :	0.61 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.638 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0387 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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