Chemoinformaics analysis of Tetradecamethyl
Molecular Weight | 459.001 | nRot | 10 |
Heavy Atom Molecular Weight | 416.665 | nRig | 0 |
Exact Molecular Weight | 458.165 | nRing | 0 |
Solubility: LogS | -7.839 | nHRing | 0 |
Solubility: LogP | 6.475 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | 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 | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 88.5753 |
nHD | 0 | BPOL | 143.455 |
QED | 0.402 |
Synth | 3.14 |
Natural Product Likeliness | 0.005 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0.6 |
HIA | 0.993 |
CACO-2 | -5.965 |
MDCK | 0.000120805 |
BBB | 0 |
PPB | 1.1122 |
VDSS | 4.238 |
FU | 0.330432 |
CYP1A2-inh | 0.406 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.756 |
CYP2c19-sub | 0.966 |
CYP2c9-inh | 0.82 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.285 |
CYP3a4-sub | 0.104 |
CL | 2.504 |
T12 | 0.224 |
hERG | 0.415 |
Ames | 0.024 |
ROA | 0 |
SkinSen | 0.901 |
Carcinogencity | 0.02 |
EI | 0.997 |
Respiratory | 0.046 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.753128 |