ID: ALA307261

Max Phase: Preclinical

Molecular Formula: C15H24O5

Molecular Weight: 284.35

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1

Standard InChI Key:  BJDCWCLMFKKGEE-ISOSDAIHSA-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: 284.35

Molecular Weight (Monoisotopic): 284.1624

AlogP: 2.19

#Rotatable Bonds: 0

Polar Surface Area: 57.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.11

CX Basic pKa:

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: 3.88

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Source

Source(2):

• Scientific Literature
• SARS-CoV-2 Screening Data 2020-21