Chemoinformaics analysis of BETA-ELEMENE
Molecular Weight | 204.357 | nRot | 3 |
Heavy Atom Molecular Weight | 180.165 | nRig | 9 |
Exact Molecular Weight | 204.188 | nRing | 1 |
Solubility: LogS | -4.949 | nHRing | 0 |
Solubility: LogP | 4.79 | 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 | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
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 | 4.188 |
Natural Product Likeliness | 2.864 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.224 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.485 |
MDCK | 0.0000182 |
BBB | 0.216 |
PPB | 0.853622 |
VDSS | 2.128 |
FU | 0.0696405 |
CYP1A2-inh | 0.202 |
CYP1A2-sub | 0.764 |
CYP2c19-inh | 0.268 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.199 |
CYP2c9-sub | 0.701 |
CYP2d6-inh | 0.104 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.797 |
CYP3a4-sub | 0.379 |
CL | 6.199 |
T12 | 0.063 |
hERG | 0.027 |
Ames | 0.007 |
ROA | 0.022 |
SkinSen | 0.052 |
Carcinogencity | 0.146 |
EI | 0.968 |
Respiratory | 0.39 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.78259 |