Methyl 4-amino-2-sulfamoylbenzoate

Introduction

CAS No. :	2297-06-5	MDL No. :	MFCD22421606
Formula :	C8H10N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCCAGURECWZRSG-UHFFFAOYSA-N
M.W :	230.24	Pubchem ID :	10977277
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	53.12
TPSA :	120.86 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) :	-8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	26.2 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	9.29 mg/ml ; 0.0404 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	4.71 mg/ml ; 0.0205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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