ID: ALA2271746

Max Phase: Preclinical

Molecular Formula: C9H14O3

Molecular Weight: 170.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\C=C\C(C)(C)O)C(=O)O

Standard InChI:  InChI=1S/C9H14O3/c1-7(8(10)11)5-4-6-9(2,3)12/h4-6,12H,1-3H3,(H,10,11)/b6-4+,7-5+

Standard InChI Key:  DIGXYNABEMPJKO-YDFGWWAZSA-N

Molecule Features

Natural Product: No

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: 170.21

Molecular Weight (Monoisotopic): 170.0943

AlogP: 1.34

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.63

CX Basic pKa:

CX LogP: 1.26

CX LogD: -1.44

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.50

Np Likeness Score: 2.74

References

1. Yang Y, Jiang J, Qimei L, Yan X, Zhao J, Yuan H, Qin Z, Wang M..  (2010)  The fungicidal terpenoids and essential oil from Litsea cubeba in Tibet.,  15  (10): [PMID:20944522] [10.3390/molecules15107075]

Source

Source(1):

• Scientific Literature