ID: ALA2269813

Max Phase: Preclinical

Molecular Formula: C17H26O4

Molecular Weight: 294.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1COC(=O)C[C@@H]12

Standard InChI:  InChI=1S/C17H26O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h11-13H,4-10H2,1-3H3/t11-,12-,13+,16+,17-/m0/s1

Standard InChI Key:  LQGXGLODDYOHJI-HNKZQRQQSA-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: 294.39

Molecular Weight (Monoisotopic): 294.1831

AlogP: 2.95

#Rotatable Bonds: 1

Polar Surface Area: 52.60

Molecular Species:

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: 2.90

CX LogD: 2.90

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: 2.63

References

1. Macías FA, Simonet AM, Pacheco PC, Barrero AF, Cabrera E, Jiménez-González D..  (2000)  Natural and synthetic podolactones with potential use as natural herbicide models.,  48  (7): [PMID:10898656] [10.1021/jf990321y]

Source

Source(1):

• Scientific Literature