5-Methyl-1,2,4-oxadiazol-3-amine

Introduction

CAS No. :	40483-47-4	MDL No. :	MFCD08272077
Formula :	C3H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEEUSAKCHSWJKO-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	12255141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.67
TPSA :	64.94 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	7.82 mg/ml ; 0.079 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	7.65 mg/ml ; 0.0772 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	15.2 mg/ml ; 0.153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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