Chemoinformaics analysis of Jodrellin T
Molecular Weight | 546.613 | nRot | 5 |
Heavy Atom Molecular Weight | 508.309 | nRig | 30 |
Exact Molecular Weight | 546.247 | nRing | 7 |
Solubility: LogS | -4.585 | nHRing | 5 |
Solubility: LogP | 2.89 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 29 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 81.7881 |
nHD | 0 | BPOL | 52.8779 |
QED | 0.22 |
Synth | 7.258 |
Natural Product Likeliness | 3.124 |
NR-PPAR-gamma | 0.404 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.132 |
HIA | 0.005 |
CACO-2 | -5.061 |
MDCK | 0.0000688 |
BBB | 0.463 |
PPB | 0.439414 |
VDSS | 2.085 |
FU | 0.237104 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.16 |
CYP2c19-sub | 0.507 |
CYP2c9-inh | 0.192 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.059 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.859 |
CYP3a4-sub | 0.621 |
CL | 4.126 |
T12 | 0.634 |
hERG | 0.845 |
Ames | 0.837 |
ROA | 0.713 |
SkinSen | 0.935 |
Carcinogencity | 0.645 |
EI | 0.021 |
Respiratory | 0.964 |
NR-Aromatase | 0.375 |
Antiviral | Yes |
Prediction | 0.803481 |