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

Introduction

CAS No. :	52838-39-8	MDL No. :	MFCD03703470
Formula :	C3H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPXWYVCQCNFIIJ-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	2060250
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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	-0.92
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	39.1 mg/ml ; 0.395 mol/l
Class :	Very soluble
Log S (Ali) :	0.04
Solubility :	109.0 mg/ml ; 1.1 mol/l
Class :	Highly 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 :	2.14

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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