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

Introduction

CAS No. :	506407-84-7	MDL No. :	MFCD00099616
Formula :	C12H15N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OISTTWCWVFSFNE-UHFFFAOYSA-N
M.W :	217.27	Pubchem ID :	2737915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.41
TPSA :	64.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.111 mg/ml ; 0.000513 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0379 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0124 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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