Chemoinformaics analysis of 7-Methyl-6-tridecene
Molecular Weight | 196.378 | nRot | 9 |
Heavy Atom Molecular Weight | 168.154 | nRig | 1 |
Exact Molecular Weight | 196.219 | nRing | 0 |
Solubility: LogS | -6.596 | nHRing | 0 |
Solubility: LogP | 6.655 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 42.0502 |
nHD | 0 | BPOL | 28.0898 |
QED | 0.338 |
Synth | 2.016 |
Natural Product Likeliness | 1.675 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.043 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.552 |
MDCK | 0.0000119 |
BBB | 0.666 |
PPB | 0.988273 |
VDSS | 3.581 |
FU | 0.0151592 |
CYP1A2-inh | 0.822 |
CYP1A2-sub | 0.232 |
CYP2c19-inh | 0.526 |
CYP2c19-sub | 0.193 |
CYP2c9-inh | 0.313 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.328 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.095 |
CL | 4.756 |
T12 | 0.202 |
hERG | 0.021 |
Ames | 0.002 |
ROA | 0.012 |
SkinSen | 0.943 |
Carcinogencity | 0.028 |
EI | 0.946 |
Respiratory | 0.073 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.736327 |