Ethyl 6-(3-(4-methoxyphenyl)chroman-7-yloxy)hexanoate

ID: ALA4218584

Chembl Id: CHEMBL4218584

PubChem CID: 145967788

Max Phase: Preclinical

Molecular Formula: C24H30O5

Molecular Weight: 398.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCCCCOc1ccc2c(c1)OCC(c1ccc(OC)cc1)C2

Standard InChI:  InChI=1S/C24H30O5/c1-3-27-24(25)7-5-4-6-14-28-22-13-10-19-15-20(17-29-23(19)16-22)18-8-11-21(26-2)12-9-18/h8-13,16,20H,3-7,14-15,17H2,1-2H3

Standard InChI Key:  ANJHCGLMGPLEJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4218584

   ---

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: 398.50

Molecular Weight (Monoisotopic): 398.2093

AlogP: 4.92

#Rotatable Bonds: 10

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: 0.23

References

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

Source

Source(1):

• Scientific Literature