SID26662280

ID: ALA1562466

Chembl Id: CHEMBL1562466

PubChem CID: 2828331

Max Phase: Preclinical

Molecular Formula: C14H12O5

Molecular Weight: 260.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O

Standard InChI:  InChI=1S/C14H12O5/c1-7(15)11-8(2)19-14(18)10-6-4-3-5-9(10)12(16)13(11,14)17/h3-6,17-18H,1-2H3

Standard InChI Key:  RSHLNQWVQAWODW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1562466

   3-Acetyl-3a,8b-dihydroxy-2-methylindeno[1,2-b]furan-4-one

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

Calculated Properties

Molecular Weight: 260.25

Molecular Weight (Monoisotopic): 260.0685

AlogP: 0.65

#Rotatable Bonds: 1

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.64

CX Basic pKa: ┄

CX LogP: 0.54

CX LogD: 0.54

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: 0.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays