4-(2-Chlorophenoxy)-N-(3-(methylcarbamoyl)phenyl)piperidine-1-carboxamide

Introduction

CAS No. :	1032229-33-6	MDL No. :	MFCD10698997
Formula :	C20H22ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPYTYQFYDLYWHZ-UHFFFAOYSA-N
M.W :	387.86	Pubchem ID :	24905400
Synonyms :	SCD1 Inhibitor;Stearoyl-CoA Desaturase 1 Inhibitor	Chemical Name :	4-(2-Chlorophenoxy)-N-(3-(methylcarbamoyl)phenyl)piperidine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.09
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0273 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.0155 mg/ml ; 0.00004 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.08
Solubility :	0.000319 mg/ml ; 0.000000822 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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