2-[(3R,7R,11S)-3,16-dihydroxy-3,7,11,15-tetramethyl-hexadecyl]-6-methyl-3,5-bis(trideuteriomethyl)-1,4-benzoquinone

ID: ALA4279647

PubChem CID: 145978967

Max Phase: Preclinical

Molecular Formula: C29H50O4

Molecular Weight: 462.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])C1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)=C(C([2H])([2H])[2H])C1=O

Standard InChI:  InChI=1S/C29H50O4/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7,33)18-16-26-25(6)27(31)23(4)24(5)28(26)32/h20-22,30,33H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1/i4D3,6D3

Standard InChI Key:  PNZFXYAIKWIOSQ-IJJWWHCNSA-N

Molfile:  

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M  END

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: 462.72

Molecular Weight (Monoisotopic): 462.3709

AlogP: 6.73

#Rotatable Bonds: 16

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.67

CX LogD: 7.67

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: 1.26

References

1. Taylor L, Krueger N, Malysheva O, Atkinson J, Parker RS..  (2018)  ω-Hydroxylation of α-tocopheryl quinone reveals a dual function for cytochrome P450-4F2 in vitamin E metabolism.,  26  (20): [PMID:30316641] [10.1016/j.bmc.2018.10.002]

Source

Source(1):

• Scientific Literature