ID: ALA506361

Max Phase: Preclinical

Molecular Formula: C9H14O3

Molecular Weight: 170.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C[C@@H]2CCCC[C@H](O)[C@@H]2O1

Standard InChI:  InChI=1S/C9H14O3/c10-7-4-2-1-3-6-5-8(11)12-9(6)7/h6-7,9-10H,1-5H2/t6-,7-,9+/m0/s1

Standard InChI Key:  AKMITMJBGSYBOR-ACLDMZEESA-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: 0.85

#Rotatable Bonds: 0

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.80

CX LogD: 0.80

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.55

Np Likeness Score: 2.34

References

1. Higuchi Y, Shimoma F, Ando M..  (2003)  Synthetic method and biological activities of cis-fused alpha-methylene gamma-lactones.,  66  (6): [PMID:12828467] [10.1021/np020586y]

Source

Source(1):

• Scientific Literature