3-Ethyl-7-(3-(4-methoxyphenyl)chroman-7-yloxy)heptan-3-ol

ID: ALA4218813

Chembl Id: CHEMBL4218813

PubChem CID: 145969635

Max Phase: Preclinical

Molecular Formula: C25H34O4

Molecular Weight: 398.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(O)(CC)CCCCOc1ccc2c(c1)OCC(c1ccc(OC)cc1)C2

Standard InChI:  InChI=1S/C25H34O4/c1-4-25(26,5-2)14-6-7-15-28-23-13-10-20-16-21(18-29-24(20)17-23)19-8-11-22(27-3)12-9-19/h8-13,17,21,26H,4-7,14-16,18H2,1-3H3

Standard InChI Key:  DAYGUFBBCKOAAI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4218813

   ---

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: 398.54

Molecular Weight (Monoisotopic): 398.2457

AlogP: 5.51

#Rotatable Bonds: 10

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: 5.56

CX LogD: 5.56

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: 0.49

References

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

Source

Source(1):

• Scientific Literature