2,5-Bis(trifluoromethyl)-1,3,4-oxadiazole

Introduction

CAS No. :	1868-48-0	MDL No. :	MFCD00276572
Formula :	C4F6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJZONKZTJJLSQL-UHFFFAOYSA-N
M.W :	206.05	Pubchem ID :	2736169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.3
TPSA :	38.92 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.1 mg/ml ; 0.00535 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.97 mg/ml ; 0.00958 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.467 mg/ml ; 0.00226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	3
Precautionary Statements:	P271-P280-P304+P340+P312-P405-P305+P351+P338-P303+P361+P353-P403+P233+P235-P233-P210-P501-P332+P313-P261-P240-P242-P241-P370+P378-P264-P243	UN#:	1993
Hazard Statements:	H225-H335-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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