2987-49-7 2-(Methylsulfonyl)aniline

Introduction

CAS No. :	2987-49-7	MDL No. :	MFCD08444390
Formula :	C7H9NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AUSRSVRJOXYXMI-UHFFFAOYSA-N
M.W :	171.22	Pubchem ID :	244659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.94
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.71 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.09 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.774 mg/ml ; 0.00452 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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