ID: ALA3763916

Max Phase: Preclinical

Molecular Formula: C17H18O2

Molecular Weight: 254.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C=C[C@@]2(CC1)C(c1ccccc1)=CC[C@@H]2CO

Standard InChI:  InChI=1S/C17H18O2/c18-12-14-6-7-16(13-4-2-1-3-5-13)17(14)10-8-15(19)9-11-17/h1-5,7-8,10,14,18H,6,9,11-12H2/t14-,17+/m1/s1

Standard InChI Key:  SHXWGXXNTZXPBX-PBHICJAKSA-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: 254.33

Molecular Weight (Monoisotopic): 254.1307

AlogP: 2.99

#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: 2.58

CX LogD: 2.58

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: 1.83

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