ID: ALA3763272

Max Phase: Preclinical

Molecular Formula: C14H18O3

Molecular Weight: 234.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@H](C(=O)OCC)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C14H18O3/c1-3-17-13(16)12-5-4-10(2)14(12)8-6-11(15)7-9-14/h6,8,12H,2-5,7,9H2,1H3/t12-,14-/m1/s1

Standard InChI Key:  ZMMXXURVXRAKRK-TZMCWYRMSA-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: 234.29

Molecular Weight (Monoisotopic): 234.1256

AlogP: 2.42

#Rotatable Bonds: 2

Polar Surface Area: 43.37

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: 2.16

CX LogD: 2.16

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.54

Np Likeness Score: 1.80

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