Chemoinformaics analysis of NODAKENIN
Molecular Weight | 408.403 | nRot | 4 |
Heavy Atom Molecular Weight | 384.211 | nRig | 22 |
Exact Molecular Weight | 408.142 | nRing | 4 |
Solubility: LogS | -2.736 | nHRing | 3 |
Solubility: LogP | 0.389 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 9 | No. of Arom Bond | 11 |
nHA | 9 | APOL | 56.621 |
nHD | 4 | BPOL | 31.889 |
QED | 0.502 |
Synth | 4.312 |
Natural Product Likeliness | 2.12 |
NR-PPAR-gamma | 0.524 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.777 |
HIA | 0.6 |
CACO-2 | -5.456 |
MDCK | 0.000262141 |
BBB | 0.418 |
PPB | 0.605582 |
VDSS | 0.548 |
FU | 0.309664 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.455 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.47 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.514 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.098 |
CL | 2.826 |
T12 | 0.331 |
hERG | 0.026 |
Ames | 0.481 |
ROA | 0.339 |
SkinSen | 0.033 |
Carcinogencity | 0.784 |
EI | 0.009 |
Respiratory | 0.02 |
NR-Aromatase | 0.517 |
Antiviral | Yes |
Prediction | 0.614679 |