3-[(Methylamino)sulphonyl]benzoic Acid

Introduction

CAS No. :	35623-11-1	MDL No. :	MFCD02707876
Formula :	C8H9NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTZKLODUDPSLBT-UHFFFAOYSA-N
M.W :	215.23	Pubchem ID :	252654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.3
TPSA :	91.85 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	8.07 mg/ml ; 0.0375 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	4.31 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.55 mg/ml ; 0.00721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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

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