Chemoinformaics analysis of JACEIDIN-7-RHAMNOSIDE
Molecular Weight | 506.46 | nRot | 6 |
Heavy Atom Molecular Weight | 480.252 | nRig | 24 |
Exact Molecular Weight | 506.142 | nRing | 4 |
Solubility: LogS | -4.095 | nHRing | 2 |
Solubility: LogP | 1.553 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 67.0406 |
nHD | 5 | BPOL | 37.3674 |
QED | 0.322 |
Synth | 4.049 |
Natural Product Likeliness | 1.908 |
NR-PPAR-gamma | 0.957 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.406 |
Pgp-sub | 0.937 |
HIA | 0.238 |
CACO-2 | -5.812 |
MDCK | 0.0000254 |
BBB | 0.047 |
PPB | 0.741152 |
VDSS | 0.863 |
FU | 0.27897 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.494 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.6 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.266 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.076 |
CL | 5.015 |
T12 | 0.642 |
hERG | 0.031 |
Ames | 0.656 |
ROA | 0.105 |
SkinSen | 0.029 |
Carcinogencity | 0.12 |
EI | 0.015 |
Respiratory | 0.039 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.887427 |