Ethyl 4-((2-(2-methylbenzamido)ethyl)amino)piperidine-1-carboxylate hydrochloride

Introduction

CAS No. :	1135242-13-5	MDL No. :	MFCD17215959
Formula :	C18H28ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKJQVUIXSBOCPP-UHFFFAOYSA-N
M.W :	369.89	Pubchem ID :	25010775
Synonyms :	CID-25010775;VU0357017 (hydrochloride);VU0357017, VU-0357017, VU 0357017, CID 25010775, CID25010775, CID-25010775;VU0357017 hydrochloride	Chemical Name :	Ethyl 4-((2-(2-methylbenzamido)ethyl)amino)piperidine-1-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.8
TPSA :	70.67 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 :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.13 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0466 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00944 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.64

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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