ID: ALA573329

Max Phase: Preclinical

Molecular Formula: C16H26O2

Molecular Weight: 250.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(CC(C)(C)O)C(=O)[C@@]2(C)CCC[C@]2(C)C1

Standard InChI:  InChI=1S/C16H26O2/c1-11-9-15(4)7-6-8-16(15,5)13(17)12(11)10-14(2,3)18/h18H,6-10H2,1-5H3/t15-,16-/m1/s1

Standard InChI Key:  WZZYQRAVLUJPDZ-HZPDHXFCSA-N

Molecule Features

Natural Product: Yes

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: 250.38

Molecular Weight (Monoisotopic): 250.1933

AlogP: 3.63

#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: 3.50

CX LogD: 3.50

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: 2.26

References

1. Mokrini R, Mesaoud MB, Daoudi M, Hellio C, Maréchal JP, El Hattab M, Ortalo-Magné A, Piovetti L, Culioli G..  (2008)  Meroditerpenoids and derivatives from the brown alga Cystoseira baccata and their antifouling properties.,  71  (11): [PMID:18980381] [10.1021/np8004216]

Source

Source(1):

• Scientific Literature