ID: ALA3765092

Max Phase: Preclinical

Molecular Formula: C15H24O

Molecular Weight: 220.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H24O/c1-11(2)14-5-4-13(10-16)15(14)8-6-12(3)7-9-15/h5-6,11,13,16H,4,7-10H2,1-3H3/t13-,15+/m1/s1

Standard InChI Key:  KJTBZKJQCOKDKN-HIFRSBDPSA-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: 220.36

Molecular Weight (Monoisotopic): 220.1827

AlogP: 3.70

#Rotatable Bonds: 2

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: 2.62

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