Chemoinformaics analysis of Isoline
Molecular Weight | 395.452 | nRot | 2 |
Heavy Atom Molecular Weight | 366.22 | nRig | 22 |
Exact Molecular Weight | 395.194 | nRing | 3 |
Solubility: LogS | -2.737 | nHRing | 3 |
Solubility: LogP | 1.804 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 59.451 |
nHD | 1 | BPOL | 38.615 |
QED | 0.419 |
Synth | 5.284 |
Natural Product Likeliness | 2.238 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.265 |
Pgp-sub | 0.018 |
HIA | 0.013 |
CACO-2 | -5.205 |
MDCK | 0.0000625 |
BBB | 0.478 |
PPB | 0.387509 |
VDSS | 1.416 |
FU | 0.581091 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.127 |
CYP2d6-sub | 0.217 |
CYP3a4-inh | 0.368 |
CYP3a4-sub | 0.481 |
CL | 4.998 |
T12 | 0.52 |
hERG | 0.013 |
Ames | 0.015 |
ROA | 0.244 |
SkinSen | 0.097 |
Carcinogencity | 0.94 |
EI | 0.019 |
Respiratory | 0.212 |
NR-Aromatase | 0.383 |
Antiviral | Yes |
Prediction | 0.552736 |