Chemoinformaics analysis of CUCURBITACIN-G
Molecular Weight | 534.69 | nRot | 5 |
Heavy Atom Molecular Weight | 488.322 | nRig | 23 |
Exact Molecular Weight | 534.319 | nRing | 4 |
Solubility: LogS | -3.38 | nHRing | 0 |
Solubility: LogP | 1.86 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | 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 | 3 |
No. of Hydrogen atom | 46 | 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 | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 87.1885 |
nHD | 5 | BPOL | 48.7515 |
QED | 0.336 |
Synth | 5.466 |
Natural Product Likeliness | 2.963 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.218 |
Pgp-sub | 0.304 |
HIA | 0.57 |
CACO-2 | -5.112 |
MDCK | 0.0000116 |
BBB | 0.891 |
PPB | 0.570919 |
VDSS | 0.476 |
FU | 0.251029 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.259 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.386 |
CYP3a4-sub | 0.24 |
CL | 3.3 |
T12 | 0.306 |
hERG | 0 |
Ames | 0.035 |
ROA | 0.969 |
SkinSen | 0.009 |
Carcinogencity | 0.236 |
EI | 0.007 |
Respiratory | 0.942 |
NR-Aromatase | 0.845 |
Antiviral | Yes |
Prediction | 0.71367 |