Chemoinformaics analysis of (5Z)-2,6,10-Trimethyl-5,9-undecadiene-1-ol
Molecular Weight | 210.361 | nRot | 7 |
Heavy Atom Molecular Weight | 184.153 | nRig | 2 |
Exact Molecular Weight | 210.198 | nRing | 0 |
Solubility: LogS | -3.801 | nHRing | 0 |
Solubility: LogP | 4.259 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.5186 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.628 |
Synth | 3.112 |
Natural Product Likeliness | 2.643 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.081 |
Pgp-sub | 0.003 |
HIA | 0.013 |
CACO-2 | -4.402 |
MDCK | 0.0000178 |
BBB | 0.916 |
PPB | 0.973734 |
VDSS | 3.337 |
FU | 0.0292878 |
CYP1A2-inh | 0.626 |
CYP1A2-sub | 0.511 |
CYP2c19-inh | 0.15 |
CYP2c19-sub | 0.635 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.847 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.439 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.191 |
CL | 12.48 |
T12 | 0.764 |
hERG | 0.026 |
Ames | 0.002 |
ROA | 0.01 |
SkinSen | 0.931 |
Carcinogencity | 0.159 |
EI | 0.965 |
Respiratory | 0.018 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.795206 |