Chemoinformaics analysis of ISOCUCURBITACIN B
Molecular Weight | 558.712 | nRot | 5 |
Heavy Atom Molecular Weight | 512.344 | nRig | 25 |
Exact Molecular Weight | 558.319 | nRing | 4 |
Solubility: LogS | -4.219 | nHRing | 0 |
Solubility: LogP | 2.621 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | 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 | 32 | 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 | 90.5285 |
nHD | 3 | BPOL | 51.3555 |
QED | 0.265 |
Synth | 5.399 |
Natural Product Likeliness | 3.075 |
NR-PPAR-gamma | 0.438 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.989 |
Pgp-sub | 0.042 |
HIA | 0.79 |
CACO-2 | -5.176 |
MDCK | 0.0000231 |
BBB | 0.951 |
PPB | 0.746885 |
VDSS | 0.548 |
FU | 0.190492 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.141 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.119 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.754 |
CYP3a4-sub | 0.646 |
CL | 3.831 |
T12 | 0.186 |
hERG | 0.003 |
Ames | 0.024 |
ROA | 0.891 |
SkinSen | 0.017 |
Carcinogencity | 0.91 |
EI | 0.006 |
Respiratory | 0.968 |
NR-Aromatase | 0.869 |
Antiviral | Yes |
Prediction | 0.827507 |