ID: ALA2229476

Max Phase: Preclinical

Molecular Formula: C13H16O2

Molecular Weight: 204.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C=Cc2cc(CCO)ccc2O1

Standard InChI:  InChI=1S/C13H16O2/c1-13(2)7-5-11-9-10(6-8-14)3-4-12(11)15-13/h3-5,7,9,14H,6,8H2,1-2H3

Standard InChI Key:  LYDCGGUVPCALHC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 204.27

Molecular Weight (Monoisotopic): 204.1150

AlogP: 2.41

#Rotatable Bonds: 2

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: 2.14

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