ID: ALA389317

Max Phase: Preclinical

Molecular Formula: C18H18O2

Molecular Weight: 266.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCc1cc(-c2cccc(CC=C)c2O)ccc1O

Standard InChI:  InChI=1S/C18H18O2/c1-3-6-13-8-5-9-16(18(13)20)14-10-11-17(19)15(12-14)7-4-2/h3-5,8-12,19-20H,1-2,6-7H2

Standard InChI Key:  VJSKNYIUULURAA-UHFFFAOYSA-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: 266.34

Molecular Weight (Monoisotopic): 266.1307

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.77

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.19

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: 0.77

References

1. Amblard F, Govindarajan B, Lefkove B, Rapp KL, Detorio M, Arbiser JL, Schinazi RF..  (2007)  Synthesis, cytotoxicity, and antiviral activities of new neolignans related to honokiol and magnolol.,  17  (16): [PMID:17587572] [10.1016/j.bmcl.2007.06.024]

2. Lin D, Yan Z, Chen A, Ye J, Hu A, Liu J, Peng J, Wu X..  (2019)  Anti-proliferative activity and structure-activity relationship of honokiol derivatives.,  27  (16): [PMID:31278004] [10.1016/j.bmc.2019.06.042]

Source

Source(1):

• Scientific Literature