(S)-(4-Fluorophenyl)(3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)methanone

Introduction

CAS No. :	851881-60-2	MDL No. :	MFCD17167026
Formula :	C20H17F2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXQCCZHCFBHTTD-HNNXBMFYSA-N
M.W :	369.36	Pubchem ID :	11383075
Synonyms :	BA 94673139	Chemical Name :	(S)-(4-Fluorophenyl)(3-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.26
TPSA :	59.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00768 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.67
Solubility :	0.00798 mg/ml ; 0.0000216 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.85
Solubility :	0.0000524 mg/ml ; 0.000000142 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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