9-Methoxy-2,3-dihydro-furo[3,2-g]chromen-7-one

ID: ALA139604

Cas Number: 3779-03-1

PubChem CID: 77409

Product Number: M333575, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H10O4

Molecular Weight: 218.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c2c(cc3ccc(=O)oc13)CCO2

Standard InChI:  InChI=1S/C12H10O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-3,6H,4-5H2,1H3

Standard InChI Key:  BUNGCZLFHHXKBX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.6667   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -3.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -3.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -3.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -4.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  1  1  0
  5  1  2  0
  6  9  2  0
  7  4  1  0
  8  5  1  0
  9  5  1  0
 10  8  2  0
 11  3  1  0
 12  7  2  0
 13  2  1  0
 14 11  1  0
 15  6  1  0
 16 13  1  0
  6  3  1  0
 10  7  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA139604

   9-Methoxy-2,3-dihydrofuro[3,2-g]coumarin

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: 218.21

Molecular Weight (Monoisotopic): 218.0579

AlogP: 1.74

#Rotatable Bonds: 1

Polar Surface Area: 48.67

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: 1.27

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]

2. PubChem BioAssay data set, 

3. Fontana E, Dansette PM, Poli SM..  (2005)  Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity.,  6  (1): [PMID:16248836] [10.2174/138920005774330639]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays