Chemoinformaics analysis of ?-elemene
Molecular Weight | 204.357 | nRot | 3 |
Heavy Atom Molecular Weight | 180.165 | nRig | 8 |
Exact Molecular Weight | 204.188 | nRing | 1 |
Solubility: LogS | -5.047 | nHRing | 0 |
Solubility: LogP | 4.916 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.582 |
Synth | 4.343 |
Natural Product Likeliness | 2.92 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.794 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.484 |
MDCK | 0.0000189 |
BBB | 0.109 |
PPB | 0.938521 |
VDSS | 3.48 |
FU | 0.039089 |
CYP1A2-inh | 0.453 |
CYP1A2-sub | 0.701 |
CYP2c19-inh | 0.386 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.309 |
CYP2c9-sub | 0.674 |
CYP2d6-inh | 0.409 |
CYP2d6-sub | 0.856 |
CYP3a4-inh | 0.812 |
CYP3a4-sub | 0.452 |
CL | 2.766 |
T12 | 0.063 |
hERG | 0.005 |
Ames | 0.011 |
ROA | 0.05 |
SkinSen | 0.021 |
Carcinogencity | 0.429 |
EI | 0.381 |
Respiratory | 0.439 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.827931 |