825-56-9 2-Phenyl-1,3,4-oxadiazole

Introduction

CAS No. :	825-56-9	MDL No. :	MFCD00491613
Formula :	C8H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZEOMRHKTIYBETG-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	13217
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.73
TPSA :	38.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.831 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	2.73 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0636 mg/ml ; 0.000436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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