Chemoinformaics analysis of Nandinin
Molecular Weight | 473.434 | nRot | 7 |
Heavy Atom Molecular Weight | 450.25 | nRig | 21 |
Exact Molecular Weight | 473.132 | nRing | 3 |
Solubility: LogS | -2.835 | nHRing | 1 |
Solubility: LogP | 0.837 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 62.8662 |
nHD | 6 | BPOL | 29.7198 |
QED | 0.138 |
Synth | 4.131 |
Natural Product Likeliness | 1.762 |
NR-PPAR-gamma | 0.375 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.689 |
HIA | 0.818 |
CACO-2 | -6.454 |
MDCK | 0.0000274 |
BBB | 0.12 |
PPB | 0.918986 |
VDSS | 0.348 |
FU | 0.0787348 |
CYP1A2-inh | 0.243 |
CYP1A2-sub | 0.016 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.641 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.065 |
CL | 3.009 |
T12 | 0.787 |
hERG | 0.018 |
Ames | 0.637 |
ROA | 0.404 |
SkinSen | 0.911 |
Carcinogencity | 0.044 |
EI | 0.022 |
Respiratory | 0.796 |
NR-Aromatase | 0.757 |
Antiviral | Yes |
Prediction | 0.800512 |