(3-Methoxyphenyl)methanesulfonamide

Introduction

CAS No. :	89782-90-1	MDL No. :	MFCD16671946
Formula :	C8H11NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JAXGHWSNOWHPCX-UHFFFAOYSA-N
M.W :	201.24	Pubchem ID :	13266263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.57
TPSA :	77.77 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) :	-10.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-4.22
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.43
Solubility :	5380.0 mg/ml ; 26.8 mol/l
Class :	Highly soluble
Log S (Ali) :	3.19
Solubility :	315000.0 mg/ml ; 1570.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.635 mg/ml ; 0.00316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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