Chemoinformaics analysis of Kidjolanin
Molecular Weight | 510.627 | nRot | 4 |
Heavy Atom Molecular Weight | 472.323 | nRig | 29 |
Exact Molecular Weight | 510.262 | nRing | 5 |
Solubility: LogS | -4.376 | nHRing | 0 |
Solubility: LogP | 2.52 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 81.0521 |
nHD | 4 | BPOL | 41.5939 |
QED | 0.279 |
Synth | 4.762 |
Natural Product Likeliness | 2.658 |
NR-PPAR-gamma | 0.089 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.106 |
Pgp-sub | 0.987 |
HIA | 0.079 |
CACO-2 | -5.09 |
MDCK | 0.0000174 |
BBB | 0.987 |
PPB | 0.911227 |
VDSS | 0.511 |
FU | 0.127557 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.79 |
CYP2c19-inh | 0.177 |
CYP2c19-sub | 0.555 |
CYP2c9-inh | 0.308 |
CYP2c9-sub | 0.497 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.652 |
CYP3a4-sub | 0.775 |
CL | 3.832 |
T12 | 0.356 |
hERG | 0.023 |
Ames | 0.005 |
ROA | 0.014 |
SkinSen | 0.683 |
Carcinogencity | 0.875 |
EI | 0.021 |
Respiratory | 0.932 |
NR-Aromatase | 0.977 |
Antiviral | Yes |
Prediction | 0.846466 |