4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic acid

Introduction

CAS No. :	71675-87-1	MDL No. :	MFCD04973619
Formula :	C10H13NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJVNCXHGGYYOPH-UHFFFAOYSA-N
M.W :	259.28	Pubchem ID :	3018232
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.2
TPSA :	115.07 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.68 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.167 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.42 mg/ml ; 0.00548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

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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