ID: ALA2269811

Max Phase: Preclinical

Molecular Formula: C17H22O4

Molecular Weight: 290.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(=O)occ3CC[C@@H]12

Standard InChI:  InChI=1S/C17H22O4/c1-16-7-4-8-17(2,15(19)20-3)13(16)6-5-11-10-21-14(18)9-12(11)16/h9-10,13H,4-8H2,1-3H3/t13-,16-,17+/m1/s1

Standard InChI Key:  XUWWOVGQTOYVRB-XYPHTWIQSA-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: 290.36

Molecular Weight (Monoisotopic): 290.1518

AlogP: 2.82

#Rotatable Bonds: 1

Polar Surface Area: 56.51

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: 2.88

CX LogD: 2.88

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: 2.52

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