Chemoinformaics analysis of 10-HYDROXY-4,5,9,9,13,20,20-HEPTAMETHYL-24-OXAHEXACYCLO[17.3.2.01,18.04,17.05,14.08,13]TETRACOSAN-23-ONE
Molecular Weight | 456.711 | nRot | 0 |
Heavy Atom Molecular Weight | 408.327 | nRig | 8 |
Exact Molecular Weight | 456.36 | nRing | 6 |
Solubility: LogS | -3.94 | nHRing | 1 |
Solubility: LogP | 6.974 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 84.5121 |
nHD | 1 | BPOL | 50.7579 |
QED | 0.352 |
Synth | 2.564 |
Natural Product Likeliness | 1.325 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.007 |
CACO-2 | -4.773 |
MDCK | 0.0000137 |
BBB | 0.529 |
PPB | 0.982865 |
VDSS | 4.728 |
FU | 0.0161577 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.918 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.661 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.955 |
CYP2d6-sub | 0.632 |
CYP3a4-inh | 0.748 |
CYP3a4-sub | 0.063 |
CL | 9.598 |
T12 | 0.725 |
hERG | 0.048 |
Ames | 0.026 |
ROA | 0.014 |
SkinSen | 0.97 |
Carcinogencity | 0.121 |
EI | 0.976 |
Respiratory | 0.66 |
NR-Aromatase | 0.859 |
Antiviral | No |
Prediction | 0.645169 |