ID: ALA476857

Max Phase: Preclinical

Molecular Formula: C16H10O6

Molecular Weight: 298.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C=CC2=C(OC[C@@H]3c4cc5c(cc4O[C@H]23)OCO5)C1=O

Standard InChI:  InChI=1S/C16H10O6/c17-10-2-1-7-15-9(5-19-16(7)14(10)18)8-3-12-13(21-6-20-12)4-11(8)22-15/h1-4,9,15H,5-6H2/t9-,15-/m1/s1

Standard InChI Key:  QQOGWHMQKKWDGX-RFAUZJTJSA-N

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

Properties

Molecular Weight: 298.25

Molecular Weight (Monoisotopic): 298.0477

AlogP: 1.25

#Rotatable Bonds: 0

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: 1.86

References

1. Netto CD, Santos ES, Castro CP, da Silva AJ, Rumjanek VM, Costa PR..  (2009)  (+/-)-3,4-Dihydroxy-8,9-methylenedioxypterocarpan and derivatives: cytotoxic effect on human leukemia cell lines.,  44  (2): [PMID:18468732] [10.1016/j.ejmech.2008.01.027]

Source

Source(1):

• Scientific Literature