5-(4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole

Introduction

CAS No. :	256414-75-2	MDL No. :	MFCD00096600
Formula :	C20H10F6N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYMNPJXKQVTQTR-UHFFFAOYSA-N
M.W :	440.36	Pubchem ID :	4077460
Synonyms :	SEW​2871	Chemical Name :	5-(4-Phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazole

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.49
TPSA :	67.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	6.61
Log Po/w (WLOGP) :	9.47
Log Po/w (MLOGP) :	5.56
Log Po/w (SILICOS-IT) :	7.61
Consensus Log Po/w :	6.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.95
Solubility :	0.0000497 mg/ml ; 0.000000113 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.82
Solubility :	0.00000665 mg/ml ; 0.0000000151 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.34
Solubility :	0.000000199 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.78

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P301+P310	UN#:	2811
Hazard Statements:	H300	Packing Group:	Ⅲ
GHS Pictogram:

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