N-(4-Chlorophenyl)-5,5-difluoro-1-(3-(furan-2-yl)benzoyl)piperidine-3-carboxamide

Introduction

CAS No. :	1922098-69-8	MDL No. :	MFCD32215314
Formula :	C23H19ClF2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMTPYUTZAJWGPE-UHFFFAOYSA-N
M.W :	444.86	Pubchem ID :	121317937
Synonyms :		Chemical Name :	N-(4-Chlorophenyl)-5,5-difluoro-1-(3-(furan-2-yl)benzoyl)piperidine-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.25
TPSA :	62.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
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) :	3.38
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	5.6
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00191 mg/ml ; 0.00000429 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00173 mg/ml ; 0.00000389 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.13
Solubility :	0.00000329 mg/ml ; 0.0000000074 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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