Ethyl 2-sulfamoylbenzoate

Introduction

CAS No. :	59777-72-9	MDL No. :	MFCD00455715
Formula :	C9H11NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CYFKZTWSLPKROH-UHFFFAOYSA-N
M.W :	229.25	Pubchem ID :	4652880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.52
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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.23
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	6.72 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	2.65 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.81 mg/ml ; 0.00353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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