4-(5-(Methylsulfonyl)-1,3,4-oxadiazol-2-yl)aniline

Introduction

CAS No. :	1858267-88-5	MDL No. :	MFCD31692614
Formula :	C9H9N3O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ULORBWQDLLOPLY-UHFFFAOYSA-N
M.W :	239.25	Pubchem ID :	133080664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.23
TPSA :	107.46 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	3.09 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.82 mg/ml ; 0.0076 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.108 mg/ml ; 0.000453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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