ID: ALA470547

Max Phase: Preclinical

Molecular Formula: C18H12O3

Molecular Weight: 276.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2cccc3c2c(c1O)C(=O)c1c(O)cccc1-3

Standard InChI:  InChI=1S/C18H12O3/c1-9-8-10-4-2-5-11-12-6-3-7-13(19)15(12)18(21)16(14(10)11)17(9)20/h2-8,19-20H,1H3

Standard InChI Key:  LGHMJRHHYVWCBH-UHFFFAOYSA-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: 276.29

Molecular Weight (Monoisotopic): 276.0786

AlogP: 3.77

#Rotatable Bonds: 0

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: 1.15

References

1. Diaz F, Chai HB, Mi Q, Su BN, Vigo JS, Graham JG, Cabieses F, Farnsworth NR, Cordell GA, Pezzuto JM, Swanson SM, Kinghorn AD..  (2004)  Anthrone and oxanthrone C-glycosides from Picramnia latifolia collected in Peru.,  67  (3): [PMID:15043409] [10.1021/np030479j]

Source

Source(1):

• Scientific Literature