Chemoinformaics analysis of ISOTILIARINE
Molecular Weight | 562.666 | nRot | 2 |
Heavy Atom Molecular Weight | 528.394 | nRig | 43 |
Exact Molecular Weight | 562.247 | nRing | 8 |
Solubility: LogS | -5.532 | nHRing | 4 |
Solubility: LogP | 6.446 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 5 | No. of Arom Bond | 24 |
nHA | 7 | APOL | 87.331 |
nHD | 2 | BPOL | 43.333 |
QED | 0.255 |
Synth | 5.833 |
Natural Product Likeliness | 1.726 |
NR-PPAR-gamma | 0.077 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.061 |
HIA | 0.004 |
CACO-2 | -5.71 |
MDCK | 0.000013 |
BBB | 0.073 |
PPB | 0.820006 |
VDSS | 1.035 |
FU | 0.0861698 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.108 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.432 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.954 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.946 |
CL | 5.801 |
T12 | 0.088 |
hERG | 0.962 |
Ames | 0.106 |
ROA | 0.187 |
SkinSen | 0.733 |
Carcinogencity | 0.034 |
EI | 0.003 |
Respiratory | 0.44 |
NR-Aromatase | 0.542 |
Antiviral | Yes |
Prediction | 0.740388 |