ID: ALA141680

Max Phase: Preclinical

Molecular Formula: C14H12O4

Molecular Weight: 244.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCc1cc(=O)oc2cc3occ(C)c3cc12

Standard InChI:  InChI=1S/C14H12O4/c1-8-6-17-12-5-13-11(4-10(8)12)9(7-16-2)3-14(15)18-13/h3-6H,7H2,1-2H3

Standard InChI Key:  KHEQLEGKKZNNTL-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 244.25

Molecular Weight (Monoisotopic): 244.0736

AlogP: 2.99

#Rotatable Bonds: 2

Polar Surface Area: 52.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: 0.00

References

1. Wulff H, Rauer H, Düring T, Hanselmann C, Ruff K, Wrisch A, Grissmer S, Hänsel W..  (1998)  Alkoxypsoralens, novel nonpeptide blockers of Shaker-type K+ channels: synthesis and photoreactivity.,  41  (23): [PMID:9804693] [10.1021/jm981032o]

Source

Source(1):

• Scientific Literature