ID: ALA2229464

Max Phase: Preclinical

Molecular Formula: C13H14O3

Molecular Weight: 218.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc2c(c1)OC(C)(C)C=C2

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

Standard InChI Key:  LDUOTBSWPTXPCM-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: 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: 1.39

References

1. 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]

2. 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