N-(4-Chlorophenyl)-1-(3-(furan-2-yl)benzoyl)piperidine-3-carboxamide

Introduction

CAS No. :	1443437-74-8	MDL No. :	MFCD28166491
Formula :	C23H21ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HERLZBNILRVHQN-UHFFFAOYSA-N
M.W :	408.88	Pubchem ID :	71681561
Synonyms :		Chemical Name :	N-(4-Chlorophenyl)-1-(3-(furan-2-yl)benzoyl)piperidine-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.11
TPSA :	62.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00431 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.00334 mg/ml ; 0.00000816 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.62
Solubility :	0.00000985 mg/ml ; 0.0000000241 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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