Chemoinformaics analysis of FETIDINE
Molecular Weight | 682.814 | nRot | 10 |
Heavy Atom Molecular Weight | 636.446 | nRig | 37 |
Exact Molecular Weight | 682.325 | nRing | 7 |
Solubility: LogS | -3.757 | nHRing | 2 |
Solubility: LogP | 5.216 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 106.088 |
nHD | 1 | BPOL | 61.7195 |
QED | 0.194 |
Synth | 4.015 |
Natural Product Likeliness | 1.07 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.036 |
HIA | 0.006 |
CACO-2 | -5.733 |
MDCK | 0.0000305 |
BBB | 0.066 |
PPB | 0.697449 |
VDSS | 1.114 |
FU | 0.27134 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.985 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.698 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.967 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.961 |
CL | 8.216 |
T12 | 0.259 |
hERG | 0.952 |
Ames | 0.059 |
ROA | 0.302 |
SkinSen | 0.667 |
Carcinogencity | 0.014 |
EI | 0.004 |
Respiratory | 0.502 |
NR-Aromatase | 0.448 |
Antiviral | Yes |
Prediction | 0.947629 |