80466-79-1 3,5-Dimethylisoxazole-4-sulfonyl chloride

Introduction

CAS No. :	80466-79-1	MDL No. :	MFCD00052554
Formula :	C5H6ClNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZLPFEYTAAXJCP-UHFFFAOYSA-N
M.W :	195.62	Pubchem ID :	2736319
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.52
TPSA :	68.55 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.65 mg/ml ; 0.00845 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.16 mg/ml ; 0.00595 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.541 mg/ml ; 0.00277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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

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