3-(4-Phenylbutyl)chroman

ID: ALA4099727

Chembl Id: CHEMBL4099727

PubChem CID: 137660027

Max Phase: Preclinical

Molecular Formula: C19H22O

Molecular Weight: 266.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CCCCC2COc3ccccc3C2)cc1

Standard InChI:  InChI=1S/C19H22O/c1-2-8-16(9-3-1)10-4-5-11-17-14-18-12-6-7-13-19(18)20-15-17/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2

Standard InChI Key:  ILAIWDDFVJARIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4099727

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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: 266.38

Molecular Weight (Monoisotopic): 266.1671

AlogP: 4.65

#Rotatable Bonds: 5

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: 0.41

References

1. Conti C, Proietti Monaco L, Desideri N..  (2017)  3-Phenylalkyl-2H-chromenes and -chromans as novel rhinovirus infection inhibitors.,  25  (7): [PMID:28242170] [10.1016/j.bmc.2017.02.012]

Source

Source(1):

• Scientific Literature