ID: ALA3764924

Max Phase: Preclinical

Molecular Formula: C14H20O2

Molecular Weight: 220.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H20O2/c1-10(2)13-4-3-11(9-15)14(13)7-5-12(16)6-8-14/h4-5,7,10-11,15H,3,6,8-9H2,1-2H3/t11-,14+/m1/s1

Standard InChI Key:  VSXXSMRTEQSZKN-RISCZKNCSA-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: 220.31

Molecular Weight (Monoisotopic): 220.1463

AlogP: 2.49

#Rotatable Bonds: 2

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: 2.04

CX LogD: 2.04

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: 2.47

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