ID: ALA1946500

Max Phase: Preclinical

Molecular Formula: C22H30O2

Molecular Weight: 326.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@@](C)(/C=C/c1ccc(OC(=O)CCC)cc1)CCC=C(C)C

Standard InChI:  InChI=1S/C22H30O2/c1-6-9-21(23)24-20-13-11-19(12-14-20)15-17-22(5,7-2)16-8-10-18(3)4/h7,10-15,17H,2,6,8-9,16H2,1,3-5H3/b17-15+/t22-/m1/s1

Standard InChI Key:  AUPFDLBOQGWFJU-XEPMYJLFSA-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: 326.48

Molecular Weight (Monoisotopic): 326.2246

AlogP: 6.34

#Rotatable Bonds: 9

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: 6.68

CX LogD: 6.68

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.30

Np Likeness Score: 1.23

References

1. Majeed R, Reddy MV, Chinthakindi PK, Sangwan PL, Hamid A, Chashoo G, Saxena AK, Koul S..  (2012)  Bakuchiol derivatives as novel and potent cytotoxic agents: a report.,  49  [PMID:22245048] [10.1016/j.ejmech.2011.12.018]

Source

Source(1):

• Scientific Literature