Chemoinformaics analysis of OLEANDRIN
Molecular Weight | 576.727 | nRot | 5 |
Heavy Atom Molecular Weight | 528.343 | nRig | 32 |
Exact Molecular Weight | 576.33 | nRing | 6 |
Solubility: LogS | -4.507 | nHRing | 2 |
Solubility: LogP | 3.087 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 92.6641 |
nHD | 2 | BPOL | 58.5699 |
QED | 0.339 |
Synth | 5.373 |
Natural Product Likeliness | 2.624 |
NR-PPAR-gamma | 0.508 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.772 |
Pgp-sub | 0.04 |
HIA | 0.056 |
CACO-2 | -4.921 |
MDCK | 0.0000461 |
BBB | 0.355 |
PPB | 0.944817 |
VDSS | 1.629 |
FU | 0.0368168 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.317 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.815 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.115 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.37 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.634 |
CL | 17.695 |
T12 | 0.062 |
hERG | 0.1 |
Ames | 0.027 |
ROA | 0.992 |
SkinSen | 0.063 |
Carcinogencity | 0.064 |
EI | 0.007 |
Respiratory | 0.44 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.713213 |