Chemoinformaics analysis of 6,10-Dimethylundeca-5,9-dien-2-ol
Molecular Weight | 196.334 | nRot | 6 |
Heavy Atom Molecular Weight | 172.142 | nRig | 2 |
Exact Molecular Weight | 196.183 | nRing | 0 |
Solubility: LogS | -3.322 | nHRing | 0 |
Solubility: LogP | 4.662 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 13 | 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 | 38.515 |
nHD | 1 | BPOL | 24.077 |
QED | 0.64 |
Synth | 3.105 |
Natural Product Likeliness | 2.581 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.47 |
Pgp-sub | 0.027 |
HIA | 0.007 |
CACO-2 | -4.391 |
MDCK | 0.0000173 |
BBB | 0.421 |
PPB | 0.941649 |
VDSS | 2.985 |
FU | 0.0596094 |
CYP1A2-inh | 0.771 |
CYP1A2-sub | 0.298 |
CYP2c19-inh | 0.272 |
CYP2c19-sub | 0.677 |
CYP2c9-inh | 0.155 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.198 |
CL | 14.281 |
T12 | 0.36 |
hERG | 0.016 |
Ames | 0.003 |
ROA | 0.006 |
SkinSen | 0.812 |
Carcinogencity | 0.301 |
EI | 0.976 |
Respiratory | 0.015 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.590499 |