Chemoinformaics analysis of 9-Eicosene, (E)-
Molecular Weight | 280.54 | nRot | 16 |
Heavy Atom Molecular Weight | 240.22 | nRig | 1 |
Exact Molecular Weight | 280.313 | nRing | 0 |
Solubility: LogS | -7.121 | nHRing | 0 |
Solubility: LogP | 9.265 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 60.0717 |
nHD | 0 | BPOL | 40.1283 |
QED | 0.2 |
Synth | 1.732 |
Natural Product Likeliness | 0.645 |
NR-PPAR-gamma | 0.077 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.959 |
MDCK | 0.00000993 |
BBB | 0.033 |
PPB | 1.00177 |
VDSS | 5.359 |
FU | 0.0101463 |
CYP1A2-inh | 0.153 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.301 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.092 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0.457 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.24 |
CYP3a4-sub | 0.034 |
CL | 3.118 |
T12 | 0.136 |
hERG | 0.239 |
Ames | 0.002 |
ROA | 0.016 |
SkinSen | 0.963 |
Carcinogencity | 0.025 |
EI | 0.929 |
Respiratory | 0.17 |
NR-Aromatase | 0.081 |
Antiviral | No |
Prediction | 0.58001 |