Chemoinformaics analysis of N-NONACOSAN-4-OL-18-ONE
Molecular Weight | 438.781 | nRot | 26 |
Heavy Atom Molecular Weight | 380.317 | nRig | 1 |
Exact Molecular Weight | 438.444 | nRing | 0 |
Solubility: LogS | -6.641 | nHRing | 0 |
Solubility: LogP | 10.014 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 88.708 |
nHD | 1 | BPOL | 59.054 |
QED | 0.136 |
Synth | 2.608 |
Natural Product Likeliness | 0.703 |
NR-PPAR-gamma | 0.9 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.142 |
HIA | 0.005 |
CACO-2 | -5.12 |
MDCK | 0.00000708 |
BBB | 0.004 |
PPB | 0.975093 |
VDSS | 1.403 |
FU | 0.00937317 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.159 |
CYP2c19-inh | 0.099 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.016 |
CL | 5.991 |
T12 | 0.161 |
hERG | 0.406 |
Ames | 0.004 |
ROA | 0.004 |
SkinSen | 0.956 |
Carcinogencity | 0.018 |
EI | 0.907 |
Respiratory | 0.871 |
NR-Aromatase | 0.11 |
Antiviral | No |
Prediction | 0.658847 |