7-(3-(4-Methoxyphenyl)chroman-7-yloxy)-2-methylheptan-2-ol

ID: ALA4217424

Chembl Id: CHEMBL4217424

PubChem CID: 132526274

Max Phase: Preclinical

Molecular Formula: C24H32O4

Molecular Weight: 384.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2COc3cc(OCCCCCC(C)(C)O)ccc3C2)cc1

Standard InChI:  InChI=1S/C24H32O4/c1-24(2,25)13-5-4-6-14-27-22-12-9-19-15-20(17-28-23(19)16-22)18-7-10-21(26-3)11-8-18/h7-12,16,20,25H,4-6,13-15,17H2,1-3H3

Standard InChI Key:  FWOVRULYSFOLSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4217424

   ---

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: 384.52

Molecular Weight (Monoisotopic): 384.2301

AlogP: 5.12

#Rotatable Bonds: 9

Polar Surface Area: 47.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 0.61

References

1.  (2016)  7  (12): [10.1039/C6MD00469E]

Source

Source(1):

• Scientific Literature