3-(Methylsulfonyl)aniline

Introduction

CAS No. :	35216-39-8	MDL No. :	MFCD03764428
Formula :	C7H9NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBNPJRQKQLLRIS-UHFFFAOYSA-N
M.W :	171.22	Pubchem ID :	428029
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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	6.48 mg/ml ; 0.0379 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	8.75 mg/ml ; 0.0511 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 :	1.8

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

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