Chemoinformaics analysis of Orientalidine
Molecular Weight | 397.427 | nRot | 2 |
Heavy Atom Molecular Weight | 374.243 | nRig | 30 |
Exact Molecular Weight | 397.153 | nRing | 6 |
Solubility: LogS | -2.615 | nHRing | 4 |
Solubility: LogP | 2.626 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 57.9882 |
nHD | 0 | BPOL | 35.1998 |
QED | 0.772 |
Synth | 3.623 |
Natural Product Likeliness | 0.892 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.062 |
Pgp-sub | 0.047 |
HIA | 0.001 |
CACO-2 | -5.208 |
MDCK | 0.0000306 |
BBB | 0.883 |
PPB | 0.87596 |
VDSS | 1.044 |
FU | 0.0581512 |
CYP1A2-inh | 0.326 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.562 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.752 |
CYP2d6-inh | 0.648 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.783 |
CYP3a4-sub | 0.902 |
CL | 14.485 |
T12 | 0.409 |
hERG | 0.037 |
Ames | 0.281 |
ROA | 0.347 |
SkinSen | 0.507 |
Carcinogencity | 0.911 |
EI | 0.021 |
Respiratory | 0.952 |
NR-Aromatase | 0.365 |
Antiviral | Yes |
Prediction | 0.751146 |