Chemoinformaics analysis of Tribulosin
Molecular Weight | 1151.3 | nRot | 12 |
Heavy Atom Molecular Weight | 1060.58 | nRig | 60 |
Exact Molecular Weight | 1150.58 | nRing | 11 |
Solubility: LogS | -2.963 | nHRing | 7 |
Solubility: LogP | 0.685 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 170 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 80 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 55 | No. of Saturated Rings | 11 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 25 | No. of Arom Bond | 0 |
nHA | 25 | APOL | 171.911 |
nHD | 13 | BPOL | 111.121 |
QED | 0.088 |
Synth | 7.544 |
Natural Product Likeliness | 1.992 |
NR-PPAR-gamma | 0.167 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 1 |
HIA | 0.998 |
CACO-2 | -6.221 |
MDCK | 0.000611334 |
BBB | 0.106 |
PPB | 0.464168 |
VDSS | -0.287 |
FU | 0.160801 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.142 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.042 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.002 |
CL | 0.063 |
T12 | 0.787 |
hERG | 0.981 |
Ames | 0.095 |
ROA | 0.182 |
SkinSen | 0.972 |
Carcinogencity | 0.194 |
EI | 0.009 |
Respiratory | 0.986 |
NR-Aromatase | 0.563 |
Antiviral | Yes |
Prediction | 0.869532 |