5-Sulfamoylfuran-2-carboxylic acid

Introduction

CAS No. :	98027-63-5	MDL No. :	MFCD09037277
Formula :	C5H5NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TWICVBFROQJBSY-UHFFFAOYSA-N
M.W :	191.16	Pubchem ID :	17607421
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.66
TPSA :	118.98 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.43
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	-0.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	17.5 mg/ml ; 0.0917 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	3.17 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	53.4 mg/ml ; 0.279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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