Methyl 2-methoxy-5-sulfamoylbenzoate

Introduction

CAS No. :	33045-52-2	MDL No. :	MFCD01317542
Formula :	C9H11NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKDYDRQLKPGNNU-UHFFFAOYSA-N
M.W :	245.25	Pubchem ID :	118390
Synonyms :		Chemical Name :	Methyl 2-methoxy-5-sulfamoylbenzoate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.21
TPSA :	104.07 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.8 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	1.27 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.64 mg/ml ; 0.0067 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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