150258-68-7 Methyl 3-(N-((4-methyl-6-oxo-1,6-dihydro-1,3,5-triazin-2-yl)carbamoyl)sulfamoyl)thiophen

Introduction

CAS No. :	150258-68-7	MDL No. :	N/A
Formula :	C11H11N5O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKVBQTUDNBQJLK-UHFFFAOYSA-N
M.W :	373.36	Pubchem ID :	136670058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.09
TPSA :	196.83 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) :	-8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	-1.55
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.09

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	2.21 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0368 mg/ml ; 0.0000986 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.163 mg/ml ; 0.000438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

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

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