Responsive image

Common name


carvacrol

Formula


C10H14O

CAS


499-75-2

IUPAC name


2-methyl-5-(1-methylethyl)phenol

SMILES


CC(C)c1ccc(C)c(c1)O

INCHI


InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

Physicochemical Properties

Molecular weight:

150.104

Molar refractivity:

49.891

Num. bonds:

11

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

11

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

0

Num. H-bond donors:

1

Complexity of system:

11.01

Lipophilicity

ALogP:

1.664

MLogP:

2.45

XLogP:

2.487

Water Solubility

CLogS:

-2.559

Geometric

PPSA-1:

335.901

PNSA-1:

151.741

RPCS:

4.348

RNCS:

15.208

THSA:

441.465

TPSA:

49.378

RHSA:

0.905

RPSA:

0.095

Electrostatic

RPCG:

0.293

RNCG:

0.485

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.091

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

20.23
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.728

QEF:

0.467

Gau:

4.43232