SID26749676

ID: ALA1730100

Chembl Id: CHEMBL1730100

Max Phase: Preclinical

Molecular Formula: C16H12O6

Molecular Weight: 300.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O

Standard InChI:  InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2

Standard InChI Key:  HNNSUZPWERIYIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1730100

   ---

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

Calculated Properties

Molecular Weight: 300.27

Molecular Weight (Monoisotopic): 300.0634

AlogP: 1.08

#Rotatable Bonds: ┄

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.32

CX Basic pKa: ┄

CX LogP: 0.21

CX LogD: 0.16

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: 1.95

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays