Chemoinformaics analysis of (+)-Oxoturkiyenine
Molecular Weight | 379.324 | nRot | 0 |
Heavy Atom Molecular Weight | 366.22 | nRig | 32 |
Exact Molecular Weight | 379.069 | nRing | 6 |
Solubility: LogS | -5.659 | nHRing | 4 |
Solubility: LogP | 3.261 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 48.7823 |
nHD | 0 | BPOL | 25.1677 |
QED | 0.391 |
Synth | 4.258 |
Natural Product Likeliness | 0.909 |
NR-PPAR-gamma | 0.048 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.644 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.923 |
MDCK | 0.0000347 |
BBB | 0.116 |
PPB | 0.945092 |
VDSS | 1.65 |
FU | 0.0424344 |
CYP1A2-inh | 0.821 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0.977 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.913 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.79 |
CYP2d6-sub | 0.5 |
CYP3a4-inh | 0.972 |
CYP3a4-sub | 0.934 |
CL | 12.437 |
T12 | 0.142 |
hERG | 0.001 |
Ames | 0.035 |
ROA | 0.347 |
SkinSen | 0.196 |
Carcinogencity | 0.924 |
EI | 0.043 |
Respiratory | 0.044 |
NR-Aromatase | 0.289 |
Antiviral | Yes |
Prediction | 0.778722 |