4-Chloro-N-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)benzamide

Introduction

CAS No. :	865285-29-6	MDL No. :	MFCD04438597
Formula :	C15H9ClFN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZIICPNCCHIUJSX-UHFFFAOYSA-N
M.W :	317.70	Pubchem ID :	4128171
Synonyms :		Chemical Name :	4-Chloro-N-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.92
TPSA :	68.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0199 mg/ml ; 0.0000627 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.0122 mg/ml ; 0.0000385 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.78
Solubility :	0.0000532 mg/ml ; 0.000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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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