Chemoinformaics analysis of RAUVOMITINE
Molecular Weight | 502.611 | nRot | 5 |
Heavy Atom Molecular Weight | 468.339 | nRig | 32 |
Exact Molecular Weight | 502.247 | nRing | 8 |
Solubility: LogS | -4.991 | nHRing | 5 |
Solubility: LogP | 3.855 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 78.981 |
nHD | 0 | BPOL | 45.341 |
QED | 0.452 |
Synth | 6.327 |
Natural Product Likeliness | 1.714 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.437 |
HIA | 0.06 |
CACO-2 | -4.79 |
MDCK | 0.0000418 |
BBB | 0.979 |
PPB | 0.910008 |
VDSS | 1.56 |
FU | 0.0524555 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.572 |
CYP2c19-inh | 0.565 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.59 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.82 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.896 |
CYP3a4-sub | 0.917 |
CL | 12.892 |
T12 | 0.066 |
hERG | 0.004 |
Ames | 0.039 |
ROA | 0.978 |
SkinSen | 0.023 |
Carcinogencity | 0.143 |
EI | 0.01 |
Respiratory | 0.936 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.88473 |