Chemoinformaics analysis of Dodeca methyl
Molecular Weight | 486.622 | nRot | 4 |
Heavy Atom Molecular Weight | 464.446 | nRig | 34 |
Exact Molecular Weight | 486.118 | nRing | 7 |
Solubility: LogS | -8.214 | nHRing | 4 |
Solubility: LogP | 6.878 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 4 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 24 |
No. of Oxygen atom | 2 | No. of Arom Bond | 26 |
nHA | 8 | APOL | 69.8934 |
nHD | 0 | BPOL | 35.0226 |
QED | 0.276 |
Synth | 2.853 |
Natural Product Likeliness | -1.269 |
NR-PPAR-gamma | 0.483 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.904 |
Pgp-sub | 0.001 |
HIA | 0.533 |
CACO-2 | -5.188 |
MDCK | 0.000011 |
BBB | 0.262 |
PPB | 0.979249 |
VDSS | 0.754 |
FU | 0.00919112 |
CYP1A2-inh | 0.251 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.848 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.942 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.206 |
CYP3a4-sub | 0.778 |
CL | 3.79 |
T12 | 0.021 |
hERG | 0.235 |
Ames | 0.354 |
ROA | 0.629 |
SkinSen | 0.932 |
Carcinogencity | 0.629 |
EI | 0.01 |
Respiratory | 0.08 |
NR-Aromatase | 0.967 |
Antiviral | Yes |
Prediction | 0.712244 |