(R)-2,7,8-trimethyl-2-(4-methylpentyl)chroman-6-ol

ID: ALA3414669

Chembl Id: CHEMBL3414669

PubChem CID: 72734380

Max Phase: Preclinical

Molecular Formula: C18H28O2

Molecular Weight: 276.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(O)cc2c(c1C)O[C@](C)(CCCC(C)C)CC2

Standard InChI:  InChI=1S/C18H28O2/c1-12(2)7-6-9-18(5)10-8-15-11-16(19)13(3)14(4)17(15)20-18/h11-12,19H,6-10H2,1-5H3/t18-/m1/s1

Standard InChI Key:  SCNSHILDSGKNOX-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA3414669

   (2R)-2,7,8-trimethyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-ol

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: 276.42

Molecular Weight (Monoisotopic): 276.2089

AlogP: 4.92

#Rotatable Bonds: 4

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.47

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: 2.05

References

1. Yan R, Chuang HC, Kapuriya N, Chou CC, Lai PT, Chang HW, Yang CN, Kulp SK, Chen CS..  (2015)  Exploitation of the ability of γ-tocopherol to facilitate membrane co-localization of Akt and PHLPP1 to develop PHLPP1-targeted Akt inhibitors.,  58  (5): [PMID:25689347] [10.1021/jm501751b]

Source

Source(1):

• Scientific Literature