Chemoinformaics analysis of Tuberosin
Molecular Weight | 338.359 | nRot | 0 |
Heavy Atom Molecular Weight | 320.215 | nRig | 25 |
Exact Molecular Weight | 338.115 | nRing | 5 |
Solubility: LogS | -4.542 | nHRing | 3 |
Solubility: LogP | 3.748 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 49.4123 |
nHD | 2 | BPOL | 23.2657 |
QED | 0.771 |
Synth | 3.998 |
Natural Product Likeliness | 2.893 |
NR-PPAR-gamma | 0.435 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.119 |
Pgp-sub | 0.005 |
HIA | 0.012 |
CACO-2 | -4.84 |
MDCK | 0.000015 |
BBB | 0.06 |
PPB | 0.982824 |
VDSS | 0.779 |
FU | 0.0151918 |
CYP1A2-inh | 0.911 |
CYP1A2-sub | 0.606 |
CYP2c19-inh | 0.788 |
CYP2c19-sub | 0.537 |
CYP2c9-inh | 0.826 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.935 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.779 |
CYP3a4-sub | 0.756 |
CL | 6.718 |
T12 | 0.473 |
hERG | 0.339 |
Ames | 0.952 |
ROA | 0.352 |
SkinSen | 0.168 |
Carcinogencity | 0.93 |
EI | 0.317 |
Respiratory | 0.903 |
NR-Aromatase | 0.862 |
Antiviral | Yes |
Prediction | 0.783655 |