Chemoinformaics analysis of REPANDULINE
Molecular Weight | 620.702 | nRot | 1 |
Heavy Atom Molecular Weight | 584.414 | nRig | 50 |
Exact Molecular Weight | 620.252 | nRing | 10 |
Solubility: LogS | -4.884 | nHRing | 6 |
Solubility: LogP | 5.271 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 7 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 93.6086 |
nHD | 0 | BPOL | 50.8195 |
QED | 0.367 |
Synth | 7.018 |
Natural Product Likeliness | 1.662 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.032 |
HIA | 0.003 |
CACO-2 | -5.363 |
MDCK | 0.0000424 |
BBB | 0.874 |
PPB | 0.966164 |
VDSS | 1.082 |
FU | 0.0380033 |
CYP1A2-inh | 0.094 |
CYP1A2-sub | 0.803 |
CYP2c19-inh | 0.23 |
CYP2c19-sub | 0.972 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.363 |
CYP2d6-inh | 0.708 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.971 |
CYP3a4-sub | 0.954 |
CL | 12.696 |
T12 | 0.109 |
hERG | 0.917 |
Ames | 0.215 |
ROA | 0.16 |
SkinSen | 0.148 |
Carcinogencity | 0.799 |
EI | 0.003 |
Respiratory | 0.726 |
NR-Aromatase | 0.255 |
Antiviral | Yes |
Prediction | 0.861952 |