Chemoinformaics analysis of N-Dotriacontane-D66
Molecular Weight | 450.88 | nRot | 29 |
Heavy Atom Molecular Weight | 384.352 | nRig | 0 |
Exact Molecular Weight | 450.516 | nRing | 0 |
Solubility: LogS | -8.221 | nHRing | 0 |
Solubility: LogP | 14.749 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | 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 | 97.4483 |
nHD | 0 | BPOL | 66.2117 |
QED | 0.099 |
Synth | 1.116 |
Natural Product Likeliness | 0.076 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.525 |
MDCK | 0.00000176 |
BBB | 0.001 |
PPB | 1.02986 |
VDSS | 5.806 |
FU | 0.00566021 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.009 |
CYP3a4-inh | 0.108 |
CYP3a4-sub | 0.008 |
CL | 4.186 |
T12 | 0.004 |
hERG | 0.526 |
Ames | 0.01 |
ROA | 0.009 |
SkinSen | 0.984 |
Carcinogencity | 0.011 |
EI | 0.922 |
Respiratory | 0.131 |
NR-Aromatase | 0.059 |
Antiviral | No |
Prediction | 0.645 |