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Common name


osthol

Formula


C15H16O3

CAS


484-12-8

IUPAC name


7-methoxy-8-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-2-one

SMILES


CC(=CCc1c(ccc2ccc(=O)oc12)OC)C

INCHI


InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3

Physicochemical Properties

Molecular weight:

245.118

Molar refractivity:

75.879

Num. bonds:

19

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

55.03

Lipophilicity

ALogP:

2.214

MLogP:

2.78

XLogP:

2.674

Water Solubility

CLogS:

-4.409

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

67.952

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.158

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

35.53
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.085

QEF:

0.583

Gau:

6.59267