2-(4-methoxyphenyl)-1,3,4-oxadiazole

Introduction

CAS No. :	829-35-6	MDL No. :	MFCD00491615
Formula :	C9H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYESXRJGLIKNAM-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	766687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.23
TPSA :	48.15 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.03 mg/ml ; 0.00585 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	2.27 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0547 mg/ml ; 0.00031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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