ID: ALA5289561

Max Phase: Preclinical

Molecular Formula: C18H30O4

Molecular Weight: 310.43

Representations

Canonical SMILES:  CCOC1C[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3

Standard InChI:  InChI=1S/C18H30O4/c1-5-19-15-10-16-18-13(8-9-17(4,20-16)21-22-18)11(2)6-7-14(18)12(15)3/h11-16H,5-10H2,1-4H3/t11-,12-,13+,14+,15?,16+,17+,18-/m1/s1

Standard InChI Key:  ILOWSWZJABAGID-AIRZCXCVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 310.43

Molecular Weight (Monoisotopic): 310.2144

AlogP: 3.69

#Rotatable Bonds: 2

Polar Surface Area: 36.92

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: 3.53

CX LogD: 3.53

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: 3.00

References

1. Sharma B, Singh P, Singh AK, Awasthi SK..  (2021)  Advancement of chimeric hybrid drugs to cure malaria infection: An overview with special emphasis on endoperoxide pharmacophores.,  219  [PMID:33989911] [10.1016/j.ejmech.2021.113408]

Source

Source(1):

• Scientific Literature