Chemoinformaics analysis of
tuberonic acid
Molecular Weight | 226.272 | nRot | 6 |
Heavy Atom Molecular Weight | 208.128 | nRig | 8 |
Exact Molecular Weight | 226.121 | nRing | 1 |
Solubility: LogS | -0.833 | nHRing | 0 |
Solubility: LogP | 0.649 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 35.2503 |
nHD | 2 | BPOL | 19.7937 |
QED | 0.671 |
Synth | 3.547 |
Natural Product Likeliness | 2.389 |
NR-PPAR-gamma | 0.31 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.022 |
CACO-2 | -5.005 |
MDCK | 0.000140234 |
BBB | 0.683 |
PPB | 0.339474 |
VDSS | 0.312 |
FU | 0.56831 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.936 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.057 |
CL | 11.163 |
T12 | 0.928 |
hERG | 0.004 |
Ames | 0.013 |
ROA | 0.012 |
SkinSen | 0.125 |
Carcinogencity | 0.105 |
EI | 0.728 |
Respiratory | 0.042 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.615756 |