59340-27-1 1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl chloride

Introduction

CAS No. :	59340-27-1	MDL No. :	MFCD02180944
Formula :	C6H9ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QLSAMUCENQZGHN-UHFFFAOYSA-N
M.W :	208.67	Pubchem ID :	2737340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.5
TPSA :	60.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.89 mg/ml ; 0.00904 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.52 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.59 mg/ml ; 0.0076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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