5-(2-Fluorophenyl)-1,3,4-oxadiazol-2(3H)-one

Introduction

CAS No. :	1044766-09-7	MDL No. :	MFCD11046702
Formula :	C8H5FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRLMQTZJXSLUBV-UHFFFAOYSA-N
M.W :	180.14	Pubchem ID :	24902248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.52
TPSA :	58.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.595 mg/ml ; 0.0033 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.759 mg/ml ; 0.00421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0487 mg/ml ; 0.00027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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