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Common name


bioresmethrin

Formula


C22H26O3

CAS


28434-01-7

IUPAC name


[5-(phenylmethyl)-3-furanyl]methyl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

SMILES


CC(=C[C@@H]1[C@@H](C(=O)OCc2cc(Cc3ccccc3)oc2)C1(C)C)C

INCHI


InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1

Physicochemical Properties

Molecular weight:

338.44

Molar refractivity:

58.506

Num. bonds:

27

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

129.03

Lipophilicity

ALogP:

2.282

MLogP:

3.55

XLogP:

7.113

Water Solubility

CLogS:

-5.532

Geometric

PPSA-1:

574.887

PNSA-1:

195.459

RPCS:

2.259

RNCS:

4.327

THSA:

706.94

TPSA:

63.407

RHSA:

0.918

RPSA:

0.082

Electrostatic

RPCG:

0.176

RNCG:

0.242

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.259

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

39.44
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.574

QEI:

0.829

Gau:

6.651