Chemoinformaics analysis of Cucurbitacin P
Molecular Weight | 520.707 | nRot | 5 |
Heavy Atom Molecular Weight | 472.323 | nRig | 22 |
Exact Molecular Weight | 520.34 | nRing | 4 |
Solubility: LogS | -3.962 | nHRing | 0 |
Solubility: LogP | 2.096 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 87.7201 |
nHD | 5 | BPOL | 49.8899 |
QED | 0.352 |
Synth | 5.402 |
Natural Product Likeliness | 2.994 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.504 |
Pgp-sub | 0.077 |
HIA | 0.589 |
CACO-2 | -4.973 |
MDCK | 0.0000124 |
BBB | 0.963 |
PPB | 0.698844 |
VDSS | 0.733 |
FU | 0.203017 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.249 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.741 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.486 |
CYP3a4-sub | 0.191 |
CL | 6.696 |
T12 | 0.216 |
hERG | 0.001 |
Ames | 0.041 |
ROA | 0.913 |
SkinSen | 0.007 |
Carcinogencity | 0.336 |
EI | 0.007 |
Respiratory | 0.92 |
NR-Aromatase | 0.853 |
Antiviral | Yes |
Prediction | 0.640408 |