2,5-Dimethyl-1,3,4-oxadiazole

Introduction

CAS No. :	13148-65-7	MDL No. :	MFCD00483011
Formula :	C4H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVDWFZIVIIKYBQ-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	4736391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.23
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	4.66 mg/ml ; 0.0475 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	11.3 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	2.71 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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