Chemoinformaics analysis of ROHITUKA 3
Molecular Weight | 600.661 | nRot | 5 |
Heavy Atom Molecular Weight | 560.341 | nRig | 35 |
Exact Molecular Weight | 600.257 | nRing | 6 |
Solubility: LogS | -4.584 | nHRing | 4 |
Solubility: LogP | 3.027 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 11 | No. of Arom Bond | 5 |
nHA | 11 | APOL | 88.9337 |
nHD | 2 | BPOL | 52.2803 |
QED | 0.291 |
Synth | 5.85 |
Natural Product Likeliness | 2.979 |
NR-PPAR-gamma | 0.89 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.492 |
HIA | 0.836 |
CACO-2 | -5.325 |
MDCK | 0.0000545 |
BBB | 0.589 |
PPB | 0.683564 |
VDSS | 0.821 |
FU | 0.349455 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.355 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.608 |
CYP3a4-sub | 0.589 |
CL | 12.797 |
T12 | 0.027 |
hERG | 0.009 |
Ames | 0.018 |
ROA | 0.987 |
SkinSen | 0.019 |
Carcinogencity | 0.167 |
EI | 0.016 |
Respiratory | 0.964 |
NR-Aromatase | 0.704 |
Antiviral | Yes |
Prediction | 0.854145 |