ID: ALA312163

Max Phase: Preclinical

Molecular Formula: C16H12O7

Molecular Weight: 316.27

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-19802
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1

Standard InChI:  InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

Standard InChI Key:  JGUZGNYPMHHYRK-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: 316.27

Molecular Weight (Monoisotopic): 316.0583

AlogP: 2.29

#Rotatable Bonds: 2

Polar Surface Area: 120.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.13

CX Basic pKa:

CX LogP: 2.30

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: 1.44

References

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Source

Source(2):

• Scientific Literature
• PubChem BioAssays