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Common name


oxymatrine

Formula


C15H24N2O2

CAS


16837-52-8

IUPAC name


(4R,7aS,13aR,13bR,13cS)-dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one 4-oxide

SMILES


C1C[C@@H]2[C@H]3CCCN4(=O)CCC[C@@H](CN2C(=O)C1)[C@@H]34

INCHI


InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1

Physicochemical Properties

Molecular weight:

264.363

Molar refractivity:

61.643

Num. bonds:

22

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

142.04

Lipophilicity

ALogP:

-3.823

MLogP:

2.67

XLogP:

0.7

Water Solubility

CLogS:

-2.301

Geometric

PPSA-1:

437.314

PNSA-1:

91.102

RPCS:

3.014

RNCS:

4.033

THSA:

450.877

TPSA:

77.539

RHSA:

0.853

RPSA:

0.147

Electrostatic

RPCG:

0.172

RNCG:

0.239

Flexibility

Num. Rot. bonds:

0

Frac. of Rot. bonds:

0

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

2

Num. arom. rings:

0

Num. rings:

4

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

37.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.368

QEI:

0.296

Gau:

3.679