ID: ALA2227774

Max Phase: Preclinical

Molecular Formula: C10H12O4

Molecular Weight: 196.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C)c(C(=O)O)c(O)c1C

Standard InChI:  InChI=1S/C10H12O4/c1-5-4-7(14-3)6(2)9(11)8(5)10(12)13/h4,11H,1-3H3,(H,12,13)

Standard InChI Key:  BMRVNZZVDSVOQG-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 196.20

Molecular Weight (Monoisotopic): 196.0736

AlogP: 1.72

#Rotatable Bonds: 2

Polar Surface Area: 66.76

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.98

CX Basic pKa:

CX LogP: 2.85

CX LogD: -0.63

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.76

Np Likeness Score: 0.99

References

1. Goel M, Dureja P, Rani A, Uniyal PL, Laatsch H..  (2011)  Isolation, characterization and antifungal activity of major constituents of the Himalayan lichen Parmelia reticulata Tayl.,  59  (6): [PMID:21351753] [10.1021/jf1049613]

Source

Source(1):

• Scientific Literature