4975-21-7 3,4-Dimethyl-1,2,5-oxadiazole

Introduction

CAS No. :	4975-21-7	MDL No. :	MFCD00020815
Formula :	C4H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JKJSZGJVBAWEFB-UHFFFAOYSA-N
M.W :	98.10	Pubchem ID :	138397
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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	3.69 mg/ml ; 0.0377 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	7.7 mg/ml ; 0.0785 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 :	2.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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