Chemoinformaics analysis of OCTACOSANOL
Molecular Weight | 410.771 | nRot | 26 |
Heavy Atom Molecular Weight | 352.307 | nRig | 0 |
Exact Molecular Weight | 410.449 | nRing | 0 |
Solubility: LogS | -7.468 | nHRing | 0 |
Solubility: LogP | 11.881 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 86.236 |
nHD | 1 | BPOL | 58.186 |
QED | 0.141 |
Synth | 1.491 |
Natural Product Likeliness | 0.259 |
NR-PPAR-gamma | 0.177 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.314 |
MDCK | 0.00000308 |
BBB | 0.003 |
PPB | 0.988064 |
VDSS | 4.52 |
FU | 0.00935922 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.107 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.085 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.011 |
CL | 4.862 |
T12 | 0.016 |
hERG | 0.544 |
Ames | 0.007 |
ROA | 0.007 |
SkinSen | 0.979 |
Carcinogencity | 0.018 |
EI | 0.915 |
Respiratory | 0.324 |
NR-Aromatase | 0.124 |
Antiviral | No |
Prediction | 0.7722 |