3-allyl-4-hydroxy-2H-chromen-2-one

ID: ALA3116095

PubChem CID: 54710499

Max Phase: Preclinical

Molecular Formula: C12H10O3

Molecular Weight: 202.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCc1c(O)c2ccccc2oc1=O

Standard InChI:  InChI=1S/C12H10O3/c1-2-5-9-11(13)8-6-3-4-7-10(8)15-12(9)14/h2-4,6-7,13H,1,5H2

Standard InChI Key:  BCCWACMEIIKOKZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.4268  -29.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1422  -30.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429  -30.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582  -31.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5732  -30.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5684  -30.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8526  -29.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2892  -31.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285  -31.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101  -30.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105  -30.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8482  -28.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2804  -29.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9973  -30.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7092  -29.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0
  2  1  2  0
  1 11  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  5  8  2  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3116095

   3-Allyl-4-hydroxy-chromen-2-one

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

Calculated Properties

Molecular Weight: 202.21

Molecular Weight (Monoisotopic): 202.0630

AlogP: 2.23

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.49

CX Basic pKa: ┄

CX LogP: 2.01

CX LogD: 0.14

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: 0.72

References

1. Garro Hugo A, Manzur Jimena M, Ciuffo Gladys M, Tonn Carlos E, Pungitore Carlos R..  (2014)  Inhibition of reverse transcriptase and Taq DNA polymerase by compounds possessing the coumarin framework.,  24  (3): [PMID:24418776] [10.1016/j.bmcl.2013.12.104]

Source

Source(1):

• Scientific Literature