ID: ALA3596579

Max Phase: Preclinical

Molecular Formula: C18H18O6

Molecular Weight: 330.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Oc1cc(OC(C)=O)c2ccc(=O)oc2c1CC=C(C)C

Standard InChI:  InChI=1S/C18H18O6/c1-10(2)5-6-13-15(22-11(3)19)9-16(23-12(4)20)14-7-8-17(21)24-18(13)14/h5,7-9H,6H2,1-4H3

Standard InChI Key:  LHDJBZLGXJRNPO-UHFFFAOYSA-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: 330.34

Molecular Weight (Monoisotopic): 330.1103

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 82.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.37

Np Likeness Score: 1.49

References

1. Joshi P, Singh S, Wani A, Sharma S, Jain SK, Singh B, Gupta BD, Satti NK, Koul S, Khan IA, Kumar A, Bharate SB, Vishwakarma RA.  (2014)  Osthol and curcumin as inhibitors of human Pgp and multidrug efflux pumps of Staphylococcus aureus: reversing the resistance against frontline antibacterial drugs,  5  (10): [10.1039/C4MD00196F]

Source

Source(1):

• Scientific Literature