Chemoinformaics analysis of Heteroclitin E
Molecular Weight | 498.528 | nRot | 4 |
Heavy Atom Molecular Weight | 468.288 | nRig | 29 |
Exact Molecular Weight | 498.189 | nRing | 5 |
Solubility: LogS | -3.421 | nHRing | 2 |
Solubility: LogP | 2.825 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 72.3118 |
nHD | 1 | BPOL | 42.2482 |
QED | 0.455 |
Synth | 5.537 |
Natural Product Likeliness | 2.293 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -4.849 |
MDCK | 0.0000205 |
BBB | 0.167 |
PPB | 0.926375 |
VDSS | 1.496 |
FU | 0.0643414 |
CYP1A2-inh | 0.374 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.978 |
CYP2c19-sub | 0.894 |
CYP2c9-inh | 0.957 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.888 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.973 |
CYP3a4-sub | 0.906 |
CL | 7.993 |
T12 | 0.143 |
hERG | 0.012 |
Ames | 0.043 |
ROA | 0.648 |
SkinSen | 0.092 |
Carcinogencity | 0.148 |
EI | 0.034 |
Respiratory | 0.761 |
NR-Aromatase | 0.6 |
Antiviral | Yes |
Prediction | 0.847731 |