2-Amino-4-(methylsulfonyl)benzoic acid

Introduction

CAS No. :	393085-45-5	MDL No. :	MFCD04037927
Formula :	C8H9NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFOGGDGNOLZBNY-UHFFFAOYSA-N
M.W :	215.23	Pubchem ID :	2761058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.9
TPSA :	105.84 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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	16.6 mg/ml ; 0.0769 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	9.2 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.99 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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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