Chemoinformaics analysis of Tetracontane
Molecular Weight | 563.096 | nRot | 37 |
Heavy Atom Molecular Weight | 480.44 | nRig | 35 |
Exact Molecular Weight | 562.642 | nRing | 0 |
Solubility: LogS | -3.466 | nHRing | 0 |
Solubility: LogP | 5.038 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | 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 | 121.477 |
nHD | 0 | BPOL | 82.263 |
QED | 0.374 |
Synth | 3.976 |
Natural Product Likeliness | 0.909 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.959 |
Pgp-sub | 0.992 |
HIA | 0.004 |
CACO-2 | -5.537 |
MDCK | 0.00000511 |
BBB | 0.964 |
PPB | 0.946562 |
VDSS | 3.285 |
FU | 0.0273791 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.337 |
CYP2c19-sub | 0.547 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.069 |
CYP2d6-inh | 0.948 |
CYP2d6-sub | 0.947 |
CYP3a4-inh | 0.171 |
CYP3a4-sub | 0.919 |
CL | 4.433 |
T12 | 0.064 |
hERG | 0.989 |
Ames | 0.303 |
ROA | 0.963 |
SkinSen | 0.188 |
Carcinogencity | 0.086 |
EI | 0.009 |
Respiratory | 0.989 |
NR-Aromatase | 0.672 |
Antiviral | No |
Prediction | 0.517154 |