ID: ALA4172748

Max Phase: Preclinical

Molecular Formula: C16H20O4

Molecular Weight: 276.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(/C)C(=O)OC/C=C/c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C16H20O4/c1-5-12(2)16(17)20-10-6-7-13-8-9-14(18-3)15(11-13)19-4/h5-9,11H,10H2,1-4H3/b7-6+,12-5-

Standard InChI Key:  LSWIQAFXJMEWTA-PRIXGWFASA-N

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

Properties

Molecular Weight: 276.33

Molecular Weight (Monoisotopic): 276.1362

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: 1.15

References

1. Fois B, Bianco G, Sonar VP, Distinto S, Maccioni E, Meleddu R, Melis C, Marras L, Pompei R, Floris C, Caboni P, Cottiglia F..  (2017)  Phenylpropenoids from Bupleurum fruticosum as Anti-Human Rhinovirus Species A Selective Capsid Binders.,  80  (10): [PMID:29039946] [10.1021/acs.jnatprod.7b00648]

Source

Source(1):

• Scientific Literature