Chemoinformaics analysis of Isokurarinone
Molecular Weight | 438.52 | nRot | 7 |
Heavy Atom Molecular Weight | 408.28 | nRig | 20 |
Exact Molecular Weight | 438.204 | nRing | 3 |
Solubility: LogS | -3.514 | nHRing | 1 |
Solubility: LogP | 5.957 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 68.2358 |
nHD | 3 | BPOL | 34.4362 |
QED | 0.486 |
Synth | 3.906 |
Natural Product Likeliness | 2.468 |
NR-PPAR-gamma | 0.943 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.175 |
Pgp-sub | 0.007 |
HIA | 0.023 |
CACO-2 | -4.745 |
MDCK | 0.0000124 |
BBB | 0.008 |
PPB | 0.978726 |
VDSS | 0.598 |
FU | 0.0129852 |
CYP1A2-inh | 0.586 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.913 |
CYP2c19-sub | 0.211 |
CYP2c9-inh | 0.905 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.914 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.648 |
CYP3a4-sub | 0.277 |
CL | 13.773 |
T12 | 0.23 |
hERG | 0.055 |
Ames | 0.017 |
ROA | 0.674 |
SkinSen | 0.888 |
Carcinogencity | 0.361 |
EI | 0.791 |
Respiratory | 0.884 |
NR-Aromatase | 0.662 |
Antiviral | Yes |
Prediction | 0.77227 |