Methyl 3-chloro-1-methyl-5-sulfamoyl-1H-pyrazole-4-carboxylate

Introduction

CAS No. :	100784-27-8	MDL No. :	MFCD13152198
Formula :	C6H8ClN3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVZNZXMAJKZBCU-UHFFFAOYSA-N
M.W :	253.66	Pubchem ID :	10587002
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.77
TPSA :	112.66 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	-0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	9.43 mg/ml ; 0.0372 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	3.46 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	22.0 mg/ml ; 0.0869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

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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