methyl 2,2-dimethyl-2H-1-benzopyran-6-carboxylate

ID: ALA489132

Chembl Id: CHEMBL489132

Cas Number: 34818-57-0

PubChem CID: 5316881

Max Phase: Preclinical

Molecular Formula: C13H14O3

Molecular Weight: 218.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc2c(c1)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3

Standard InChI Key:  BVQOOKUOYKXECX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA489132

   Methyl 2,2-dimethylchromene-6-carboxylate

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: 218.25

Molecular Weight (Monoisotopic): 218.0943

AlogP: 2.66

#Rotatable Bonds: 1

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: 1.50

References

1. Lago JH, Ramos CS, Casanova DC, Morandim Ade A, Bergamo DC, Cavalheiro AJ, Bolzani Vda S, Furlan M, Guimarães EF, Young MC, Kato MJ..  (2004)  Benzoic acid derivatives from Piper species and their fungitoxic activity against Cladosporium cladosporioides and C. sphaerospermum.,  67  (11): [PMID:15568762] [10.1021/np030530j]

2. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO..  (2010)  New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana.,  58  (17): [PMID:20695429] [10.1021/jf101626g]

3. Meepagala KM, Osbrink W, Burandt C, Lax A, Duke SO..  (2011)  Natural-product-based chromenes as a novel class of potential termiticides.,  67  (11): [PMID:21560225] [10.1002/ps.2196]

Source

Source(1):

• Scientific Literature