78851-85-1 4-Oxo-4-((5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino)butanoic acid

Introduction

CAS No. :	78851-85-1	MDL No. :	MFCD01104616
Formula :	C6H8N4O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEHPJMWKEUDKJE-UHFFFAOYSA-N
M.W :	280.28	Pubchem ID :	133125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	56.6
TPSA :	188.96 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.51
Log Po/w (XLOGP3) :	-0.83
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-2.8
Log Po/w (SILICOS-IT) :	-0.85
Consensus Log Po/w :	-1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	37.2 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (Ali) :	-2.66
Solubility :	0.616 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	59.9 mg/ml ; 0.214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

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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