Chemoinformaics analysis of (E) 3 - Eicosene
Molecular Weight | 280.54 | nRot | 16 |
Heavy Atom Molecular Weight | 240.22 | nRig | 1 |
Exact Molecular Weight | 280.313 | nRing | 0 |
Solubility: LogS | -7.261 | nHRing | 0 |
Solubility: LogP | 9.51 | 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 | 1.805 |
Natural Product Likeliness | 0.761 |
NR-PPAR-gamma | 0.109 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.792 |
MDCK | 0.00000725 |
BBB | 0.064 |
PPB | 0.986754 |
VDSS | 4.691 |
FU | 0.0160498 |
CYP1A2-inh | 0.201 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.314 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.265 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.232 |
CYP3a4-sub | 0.031 |
CL | 4.679 |
T12 | 0.046 |
hERG | 0.178 |
Ames | 0.006 |
ROA | 0.019 |
SkinSen | 0.968 |
Carcinogencity | 0.042 |
EI | 0.934 |
Respiratory | 0.084 |
NR-Aromatase | 0.162 |
Antiviral | No |
Prediction | 0.58001 |