ID: ALA550421

Max Phase: Preclinical

Molecular Formula: C21H32O2

Molecular Weight: 316.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)CC(=C(C)C)CC3

Standard InChI:  InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h18H,6-13H2,1-5H3/t18-,20-,21-/m1/s1

Standard InChI Key:  VFNUXJRDTGGNPS-HMXCVIKNSA-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: 316.49

Molecular Weight (Monoisotopic): 316.2402

AlogP: 5.58

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: 2.67

References

1. González MA, Correa-Royero J, Agudelo L, Mesa A, Betancur-Galvis L..  (2009)  Synthesis and biological evaluation of abietic acid derivatives.,  44  (6): [PMID:19217699] [10.1016/j.ejmech.2009.01.014]

Source

Source(1):

• Scientific Literature