Chemoinformaics analysis of Javanicin K
Molecular Weight | 618.679 | nRot | 5 |
Heavy Atom Molecular Weight | 580.375 | nRig | 40 |
Exact Molecular Weight | 618.247 | nRing | 7 |
Solubility: LogS | -5.05 | nHRing | 2 |
Solubility: LogP | 4.165 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 91.8081 |
nHD | 0 | BPOL | 52.0099 |
QED | 0.342 |
Synth | 5.016 |
Natural Product Likeliness | 1.755 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.955 |
MDCK | 0.0000514 |
BBB | 0.091 |
PPB | 0.997687 |
VDSS | 2.382 |
FU | 0.0118387 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.377 |
CYP2c19-sub | 0.171 |
CYP2c9-inh | 0.344 |
CYP2c9-sub | 0.644 |
CYP2d6-inh | 0.475 |
CYP2d6-sub | 0.216 |
CYP3a4-inh | 0.897 |
CYP3a4-sub | 0.596 |
CL | 17.342 |
T12 | 0.087 |
hERG | 0.037 |
Ames | 0.005 |
ROA | 0.899 |
SkinSen | 0.015 |
Carcinogencity | 0.045 |
EI | 0.012 |
Respiratory | 0.088 |
NR-Aromatase | 0.527 |
Antiviral | Yes |
Prediction | 0.913997 |