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Common name


kadethrin

Formula


C23H24O4S

CAS


58769-20-3

IUPAC name


[5-(phenylmethyl)-3-furanyl]methyl (1R,3S)-3-[(E)-(dihydro-2-oxo-3(2H)-thienylidene)methyl]-2,2-dimethylcyclopropanecarboxylate

SMILES


CC1(C)[C@@H](/C=C/2\CCSC2=O)[C@H]1C(=O)OCc1cc(Cc2ccccc2)oc1

INCHI


InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m0/s1

Physicochemical Properties

Molecular weight:

396.499

Molar refractivity:

117.123

Num. bonds:

31

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

28

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

205.05

Lipophilicity

ALogP:

2.713

MLogP:

3.44

XLogP:

3.653

Water Solubility

CLogS:

-5.763

Geometric

PPSA-1:

532.117

PNSA-1:

256.715

RPCS:

0.568

RNCS:

3.386

THSA:

688.76

TPSA:

100.073

RHSA:

0.873

RPSA:

0.127

Electrostatic

RPCG:

0.143

RNCG:

0.173

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.226

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

4

Topological

topoRadius:

8

topoDiameter:

16

TopoPSA:

81.81
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.438

QEI:

0.772

Gau:

5.66