N,N-Dimethyl-1H-pyrazole-1-sulfonamide

Introduction

CAS No. :	133228-21-4	MDL No. :	MFCD11865226
Formula :	C5H9N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RFYSRCRZAGKOIY-UHFFFAOYSA-N
M.W :	175.21	Pubchem ID :	10954038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.16
TPSA :	63.58 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	-1.64
Consensus Log Po/w :	0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	17.1 mg/ml ; 0.0975 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	35.8 mg/ml ; 0.205 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	63.2 mg/ml ; 0.361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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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