2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethyl-hexadecyl]-6-methyl-3,5-bis(trideuteriomethyl)benzene-1,4-diol

ID: ALA4285348

PubChem CID: 145990185

Max Phase: Preclinical

Molecular Formula: C29H52O3

Molecular Weight: 448.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])c1c(C)c(O)c(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(C([2H])([2H])[2H])c1O

Standard InChI:  InChI=1S/C29H52O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,30-32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1/i5D3,7D3

Standard InChI Key:  JOURHZSBLWSODQ-BCHQTGRQSA-N

Molfile:  

     RDKit          2D

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M  ISO  6  32   2  33   2  34   2  36   2  37   2  38   2
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: 448.73

Molecular Weight (Monoisotopic): 448.3916

AlogP: 8.15

#Rotatable Bonds: 15

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.53

CX Basic pKa: ┄

CX LogP: 9.84

CX LogD: 9.84

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: 1.11

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