32058-82-5 5-(4-Aminophenyl)-1,3,4-oxadiazole-2-thiol

Introduction

CAS No. :	32058-82-5	MDL No. :	MFCD00806252
Formula :	C8H7N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FIGMOSDEYMCQLX-UHFFFAOYSA-N
M.W :	193.23	Pubchem ID :	716470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.39
TPSA :	103.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.83 mg/ml ; 0.0043 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.195 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.141 mg/ml ; 0.000728 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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