6-(3-(4-Methoxyphenyl)chroman-7-yloxy)-2-methylhexan-2-ol

ID: ALA4215678

Chembl Id: CHEMBL4215678

PubChem CID: 132526273

Max Phase: Preclinical

Molecular Formula: C23H30O4

Molecular Weight: 370.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H30O4/c1-23(2,24)12-4-5-13-26-21-11-8-18-14-19(16-27-22(18)15-21)17-6-9-20(25-3)10-7-17/h6-11,15,19,24H,4-5,12-14,16H2,1-3H3

Standard InChI Key:  OHZZLQYPPFMXKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4215678

   ---

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: 370.49

Molecular Weight (Monoisotopic): 370.2144

AlogP: 4.73

#Rotatable Bonds: 8

Polar Surface Area: 47.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: 0.59

References

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

Source

Source(1):

• Scientific Literature