Chemoinformaics analysis of CUCURBITACIN-L
Molecular Weight | 516.675 | nRot | 5 |
Heavy Atom Molecular Weight | 472.323 | nRig | 24 |
Exact Molecular Weight | 516.309 | nRing | 4 |
Solubility: LogS | -4.256 | nHRing | 0 |
Solubility: LogP | 2.235 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | 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 | 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 | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 85.0529 |
nHD | 4 | BPOL | 46.7451 |
QED | 0.378 |
Synth | 5.547 |
Natural Product Likeliness | 2.198 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.987 |
Pgp-sub | 0.004 |
HIA | 0.617 |
CACO-2 | -5.219 |
MDCK | 0.0000208 |
BBB | 0.994 |
PPB | 0.763809 |
VDSS | 0.416 |
FU | 0.197711 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.731 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.369 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.776 |
CYP3a4-sub | 0.617 |
CL | 10.417 |
T12 | 0.214 |
hERG | 0.001 |
Ames | 0.05 |
ROA | 0.379 |
SkinSen | 0.025 |
Carcinogencity | 0.286 |
EI | 0.01 |
Respiratory | 0.692 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.716313 |