Methyl 4-sulfamoylbenzoate

Introduction

CAS No. :	22808-73-7	MDL No. :	MFCD03768500
Formula :	C8H9NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XLOVNJUCAFIANM-UHFFFAOYSA-N
M.W :	215.23	Pubchem ID :	89847
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 :	1.0
Molar Refractivity :	48.72
TPSA :	94.84 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	4.33 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.34 mg/ml ; 0.00621 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.93 mg/ml ; 0.00897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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