2-[4-Methyl-6-(2,6,6-trimethyl-cyclohex-1-enyl)-hexa-1,3,5-trienyl]-phenol

ID: ALA154770

Chembl Id: CHEMBL154770

PubChem CID: 44370431

Max Phase: Preclinical

Molecular Formula: C22H28O

Molecular Weight: 308.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(/C=C/C(C)=C\C=C\c2ccccc2O)C(C)(C)CCC1

Standard InChI:  InChI=1S/C22H28O/c1-17(9-7-12-19-11-5-6-13-21(19)23)14-15-20-18(2)10-8-16-22(20,3)4/h5-7,9,11-15,23H,8,10,16H2,1-4H3/b12-7+,15-14+,17-9-

Standard InChI Key:  MDXVWFSFQYNBOL-UPLUXJHMSA-N

Alternative Forms

1. Parent:

   

   ALA154770

   2-[(1E,3Z,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]phenol

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

Calculated Properties

Molecular Weight: 308.46

Molecular Weight (Monoisotopic): 308.2140

AlogP: 6.43

#Rotatable Bonds: 4

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.34

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 6.11

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: 1.73

References

1. Dawson MI, Hobbs PD, Chan RL, Chao WR, Fung VA..  (1981)  Aromatic retinoic acid analogues. Synthesis and pharmacological activity.,  24  (5): [PMID:7241516] [10.1021/jm00137a019]

Source

Source(1):

• Scientific Literature