Chemoinformaics analysis of CUCURBITACIN-I
Molecular Weight | 514.659 | nRot | 4 |
Heavy Atom Molecular Weight | 472.323 | nRig | 25 |
Exact Molecular Weight | 514.293 | nRing | 4 |
Solubility: LogS | -4.224 | nHRing | 0 |
Solubility: LogP | 2.15 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | 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 | 42 | 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 | 83.7193 |
nHD | 4 | BPOL | 44.7387 |
QED | 0.299 |
Synth | 5.526 |
Natural Product Likeliness | 2.378 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.002 |
HIA | 0.6 |
CACO-2 | -5.156 |
MDCK | 0.0000309 |
BBB | 0.987 |
PPB | 0.775483 |
VDSS | 0.466 |
FU | 0.184071 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.618 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.161 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.848 |
CYP3a4-sub | 0.752 |
CL | 6.335 |
T12 | 0.099 |
hERG | 0.003 |
Ames | 0.03 |
ROA | 0.209 |
SkinSen | 0.045 |
Carcinogencity | 0.554 |
EI | 0.006 |
Respiratory | 0.764 |
NR-Aromatase | 0.855 |
Antiviral | Yes |
Prediction | 0.810091 |