80466-78-0 3,5-Dimethyl-1H-pyrazole-4-sulfonyl chloride

Introduction

CAS No. :	80466-78-0	MDL No. :	MFCD04969910
Formula :	C5H7ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBGSZCQLPLYKJH-UHFFFAOYSA-N
M.W :	194.64	Pubchem ID :	594587
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.6
TPSA :	71.2 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.07 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.46 mg/ml ; 0.00749 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.542 mg/ml ; 0.00279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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