Chemoinformaics analysis of Isoelemicin
Molecular Weight | 208.257 | nRot | 4 |
Heavy Atom Molecular Weight | 192.129 | nRig | 7 |
Exact Molecular Weight | 208.11 | nRing | 1 |
Solubility: LogS | -2.505 | nHRing | 0 |
Solubility: LogP | 2.117 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 33.1147 |
nHD | 0 | BPOL | 21.2593 |
QED | 0.761 |
Synth | 1.923 |
Natural Product Likeliness | 0.596 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.462 |
Pgp-sub | 0.972 |
HIA | 0.005 |
CACO-2 | -4.537 |
MDCK | 0.0000172 |
BBB | 0.831 |
PPB | 0.860366 |
VDSS | 1.426 |
FU | 0.092977 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.348 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.093 |
CYP3a4-sub | 0.609 |
CL | 8.435 |
T12 | 0.822 |
hERG | 0.07 |
Ames | 0.054 |
ROA | 0.029 |
SkinSen | 0.8 |
Carcinogencity | 0.117 |
EI | 0.923 |
Respiratory | 0.096 |
NR-Aromatase | 0.605 |
Antiviral | No |
Prediction | 0.652418 |