Chemoinformaics analysis of (E)-?-Farnesene
Molecular Weight | 204.357 | nRot | 7 |
Heavy Atom Molecular Weight | 180.165 | nRig | 4 |
Exact Molecular Weight | 204.188 | nRing | 0 |
Solubility: LogS | -5.554 | nHRing | 0 |
Solubility: LogP | 6.29 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
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 | 0.395 |
Synth | 3.062 |
Natural Product Likeliness | 2.874 |
NR-PPAR-gamma | 0.148 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.938 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.537 |
MDCK | 0.0000141 |
BBB | 0.248 |
PPB | 0.958303 |
VDSS | 5.168 |
FU | 0.0318068 |
CYP1A2-inh | 0.901 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.367 |
CYP2c19-sub | 0.666 |
CYP2c9-inh | 0.408 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.32 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.248 |
CL | 13.186 |
T12 | 0.156 |
hERG | 0.011 |
Ames | 0.007 |
ROA | 0.008 |
SkinSen | 0.957 |
Carcinogencity | 0.819 |
EI | 0.967 |
Respiratory | 0.559 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.738961 |