ID: ALA3764519

Max Phase: Preclinical

Molecular Formula: C14H18O3

Molecular Weight: 234.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1=CC[C@H](C(=O)O)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C14H18O3/c1-9(2)11-3-4-12(13(16)17)14(11)7-5-10(15)6-8-14/h3,5,7,9,12H,4,6,8H2,1-2H3,(H,16,17)/t12-,14-/m1/s1

Standard InChI Key:  XRQHETMBSBSVMF-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: 2.58

#Rotatable Bonds: 2

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.57

CX Basic pKa:

CX LogP: 2.33

CX LogD: -0.42

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: 2.26

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