2-Methyl-5-(methylsulfonyl)-1,3,4-oxadiazole

Introduction

CAS No. :	205646-91-9	MDL No. :	MFCD06496480
Formula :	C4H6N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDEKPTRCZDOESK-UHFFFAOYSA-N
M.W :	162.17	Pubchem ID :	4739112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.36
TPSA :	81.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	-0.91
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	17.3 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	17.3 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	4.51 mg/ml ; 0.0278 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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