ID: ALA2287550

Max Phase: Preclinical

Molecular Formula: C9H10O4

Molecular Weight: 182.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2C(=O)O[C@H](CC)[C@@H]12

Standard InChI:  InChI=1S/C9H10O4/c1-3-5-6-4(2)8(10)13-7(6)9(11)12-5/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1

Standard InChI Key:  USWKEJMURBWWQX-FSDSQADBSA-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: 182.17

Molecular Weight (Monoisotopic): 182.0579

AlogP: 0.42

#Rotatable Bonds: 1

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.44

Np Likeness Score: 2.56

References

1. Schulz B, Sucker J, Aust H, Krohn K, Ludewig K, Jones P, Doring D.  (1995)  Biologically active secondary metabolites of endophytic Pezicula species,  99  (8): [10.1016/S0953-7562(09)80766-1]

Source

Source(1):

• Scientific Literature