Ethyl 2-methyl-2-(4-sulfamoylphenyl)propanoate

Introduction

CAS No. :	374067-94-4	MDL No. :	MFCD09952205
Formula :	C12H17NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEODUZMRVNUHIS-UHFFFAOYSA-N
M.W :	271.33	Pubchem ID :	11076537
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.61
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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	1.01 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.183 mg/ml ; 0.000673 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.146 mg/ml ; 0.00054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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