5-(tert-Butyl)-1,3,4-oxadiazol-2-amine

Introduction

CAS No. :	69741-92-0	MDL No. :	MFCD09261284
Formula :	C6H11N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WONCYNYJYMAVNA-UHFFFAOYSA-N
M.W :	141.17	Pubchem ID :	13381393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.97
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	6.73 mg/ml ; 0.0477 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	5.45 mg/ml ; 0.0386 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	2.88 mg/ml ; 0.0204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

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

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