Chemoinformaics analysis of 9-BUTYLDOCOSANE
Molecular Weight | 366.718 | nRot | 22 |
Heavy Atom Molecular Weight | 312.286 | nRig | 7 |
Exact Molecular Weight | 366.423 | nRing | 0 |
Solubility: LogS | -3.48 | nHRing | 0 |
Solubility: LogP | 3.321 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 79.4268 |
nHD | 0 | BPOL | 54.1732 |
QED | 0.586 |
Synth | 3.11 |
Natural Product Likeliness | 2.274 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.438 |
MDCK | 0.0000281 |
BBB | 0.452 |
PPB | 0.890141 |
VDSS | 0.66 |
FU | 0.134979 |
CYP1A2-inh | 0.835 |
CYP1A2-sub | 0.742 |
CYP2c19-inh | 0.558 |
CYP2c19-sub | 0.652 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.731 |
CYP2d6-inh | 0.367 |
CYP2d6-sub | 0.692 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.244 |
CL | 11.858 |
T12 | 0.728 |
hERG | 0.008 |
Ames | 0.018 |
ROA | 0.06 |
SkinSen | 0.679 |
Carcinogencity | 0.853 |
EI | 0.843 |
Respiratory | 0.48 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.734276 |