Chemoinformaics analysis of 14beta-hydroxycodeinone
Molecular Weight | 125.215 | nRot | 2 |
Heavy Atom Molecular Weight | 110.095 | nRig | 2 |
Exact Molecular Weight | 125.12 | nRing | 1 |
Solubility: LogS | -3.409 | nHRing | 1 |
Solubility: LogP | 3.73 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 24.4619 |
nHD | 0 | BPOL | 16.1881 |
QED | 0.327 |
Synth | 2.745 |
Natural Product Likeliness | 0.847 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.433 |
MDCK | 0.000028 |
BBB | 0.57 |
PPB | 0.20741 |
VDSS | 1.461 |
FU | 0.707052 |
CYP1A2-inh | 0.526 |
CYP1A2-sub | 0.732 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.547 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0.123 |
CYP2d6-sub | 0.513 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.223 |
CL | 6.465 |
T12 | 0.377 |
hERG | 0.006 |
Ames | 0.234 |
ROA | 0.926 |
SkinSen | 0.926 |
Carcinogencity | 0.183 |
EI | 0.987 |
Respiratory | 0.969 |
NR-Aromatase | 0.894 |
Antiviral | No |
Prediction | 0.954514 |