ID: ALA2152646

Max Phase: Phase

Molecular Formula: C10H8N2O6

Molecular Weight: 252.18

Molecule Type: Small molecule

Representations

Synonyms (1): Orellanine
Synonyms from Alternative Forms(1):

Canonical SMILES:  [O-][n+]1ccc(O)c(O)c1-c1c(O)c(O)cc[n+]1[O-]

Standard InChI:  InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,13-16H

Standard InChI Key:  JEWWXPOUSBVQKG-UHFFFAOYSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 252.18

Molecular Weight (Monoisotopic): 252.0382

AlogP: -0.56

#Rotatable Bonds: 1

Polar Surface Area: 134.80

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.17

CX Basic pKa: 0.62

CX LogP: -1.67

CX LogD: -3.18

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.40

Np Likeness Score: 0.74

References

1. Herrmann A, Hedman H, Rosén J, Jansson D, Haraldsson B, Hellenäs KE..  (2012)  Analysis of the mushroom nephrotoxin orellanine and its glucosides.,  75  (10): [PMID:23046414] [10.1021/np300135k]

2. Unpublished dataset, 

Source

Source(2):

• Scientific Literature
• Clinical Candidates