ID: ALA3763293

Max Phase: Preclinical

Molecular Formula: C12H16O2

Molecular Weight: 192.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC[C@H](CO)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C12H16O2/c1-9-2-3-10(8-13)12(9)6-4-11(14)5-7-12/h2,4,6,10,13H,3,5,7-8H2,1H3/t10-,12-/m1/s1

Standard InChI Key:  WKHFPYULSFNMKC-ZYHUDNBSSA-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: 192.26

Molecular Weight (Monoisotopic): 192.1150

AlogP: 1.85

#Rotatable Bonds: 1

Polar Surface Area: 37.30

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: 1.31

CX LogD: 1.31

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.64

Np Likeness Score: 2.55

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature