Chemoinformaics analysis of CUCURBITACIN-J
Molecular Weight | 532.674 | nRot | 5 |
Heavy Atom Molecular Weight | 488.322 | nRig | 24 |
Exact Molecular Weight | 532.304 | nRing | 4 |
Solubility: LogS | -3.835 | nHRing | 0 |
Solubility: LogP | 1.898 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 85.8549 |
nHD | 5 | BPOL | 46.7451 |
QED | 0.311 |
Synth | 5.641 |
Natural Product Likeliness | 2.242 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.969 |
Pgp-sub | 0.357 |
HIA | 0.749 |
CACO-2 | -5.215 |
MDCK | 0.000022 |
BBB | 0.959 |
PPB | 0.658281 |
VDSS | 0.403 |
FU | 0.223223 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.448 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.236 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.608 |
CYP3a4-sub | 0.645 |
CL | 4.879 |
T12 | 0.182 |
hERG | 0 |
Ames | 0.046 |
ROA | 0.502 |
SkinSen | 0.022 |
Carcinogencity | 0.191 |
EI | 0.006 |
Respiratory | 0.668 |
NR-Aromatase | 0.653 |
Antiviral | Yes |
Prediction | 0.797364 |