Chemoinformaics analysis of CUCURBITACIN-A
Molecular Weight | 574.711 | nRot | 6 |
Heavy Atom Molecular Weight | 528.343 | nRig | 25 |
Exact Molecular Weight | 574.314 | nRing | 4 |
Solubility: LogS | -3.782 | nHRing | 0 |
Solubility: LogP | 2.227 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 91.3305 |
nHD | 4 | BPOL | 51.3555 |
QED | 0.212 |
Synth | 5.552 |
Natural Product Likeliness | 3.018 |
NR-PPAR-gamma | 0.119 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.73 |
Pgp-sub | 0.097 |
HIA | 0.855 |
CACO-2 | -5.21 |
MDCK | 0.0000181 |
BBB | 0.893 |
PPB | 0.675848 |
VDSS | 0.494 |
FU | 0.230244 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.809 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.706 |
CYP3a4-sub | 0.471 |
CL | 2.764 |
T12 | 0.264 |
hERG | 0.002 |
Ames | 0.025 |
ROA | 0.922 |
SkinSen | 0.015 |
Carcinogencity | 0.87 |
EI | 0.006 |
Respiratory | 0.97 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.831084 |