Chemoinformaics analysis of Tinosporide
Molecular Weight | 374.389 | nRot | 1 |
Heavy Atom Molecular Weight | 352.213 | nRig | 28 |
Exact Molecular Weight | 374.137 | nRing | 7 |
Solubility: LogS | -4.6 | nHRing | 5 |
Solubility: LogP | 2.795 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 20 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 7 | No. of Arom Bond | 5 |
nHA | 7 | APOL | 53.6834 |
nHD | 1 | BPOL | 30.7506 |
QED | 0.59 |
Synth | 5.848 |
Natural Product Likeliness | 3.495 |
NR-PPAR-gamma | 0.828 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.984 |
Pgp-sub | 0.004 |
HIA | 0.053 |
CACO-2 | -5.223 |
MDCK | 0.0000316 |
BBB | 0.686 |
PPB | 0.869387 |
VDSS | 2.35 |
FU | 0.191014 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.431 |
CYP2c19-inh | 0.22 |
CYP2c19-sub | 0.541 |
CYP2c9-inh | 0.234 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.733 |
CYP3a4-sub | 0.33 |
CL | 14.938 |
T12 | 0.044 |
hERG | 0.025 |
Ames | 0.033 |
ROA | 0.993 |
SkinSen | 0.072 |
Carcinogencity | 0.353 |
EI | 0.011 |
Respiratory | 0.942 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.552994 |