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Common name


cyclethrin

Formula


C21H28O3

CAS


97-11-0

IUPAC name


3-(2-cyclopenten-1-yl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

SMILES


CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)C2C=CCC2)C1(C)C)C

INCHI


InChI=1S/C21H28O3/c1-12(2)10-15-19(21(15,4)5)20(23)24-17-11-16(22)18(13(17)3)14-8-6-7-9-14/h6,8,10,14-15,17,19H,7,9,11H2,1-5H3

Physicochemical Properties

Molecular weight:

328.445

Molar refractivity:

96.889

Num. bonds:

26

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

124.03

Lipophilicity

ALogP:

3.488

MLogP:

3.44

XLogP:

4.218

Water Solubility

CLogS:

-3.633

Geometric

PPSA-1:

500.72

PNSA-1:

142.124

RPCS:

0.064

RNCS:

1.297

THSA:

579.813

TPSA:

63.031

RHSA:

0.902

RPSA:

0.098

Electrostatic

RPCG:

0.169

RNCG:

0.195

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.192

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

43.37
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.964

QEI:

0.896

Gau:

6.491