Chemoinformaics analysis of Isatin
Molecular Weight | 147.133 | nRot | 0 |
Heavy Atom Molecular Weight | 142.093 | nRig | 15 |
Exact Molecular Weight | 147.032 | nRing | 2 |
Solubility: LogS | -3.367 | nHRing | 1 |
Solubility: LogP | 2.682 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 19.398 |
nHD | 1 | BPOL | 7.32203 |
QED | 0.755 |
Synth | 3.151 |
Natural Product Likeliness | -0.46 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.061 |
CACO-2 | -4.784 |
MDCK | 0.0000093 |
BBB | 0.881 |
PPB | 0.970455 |
VDSS | 1.722 |
FU | 0.0199298 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.927 |
CYP2c19-sub | 0.379 |
CYP2c9-inh | 0.397 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.384 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.425 |
CYP3a4-sub | 0.258 |
CL | 8.478 |
T12 | 0.372 |
hERG | 0.033 |
Ames | 0.134 |
ROA | 0.917 |
SkinSen | 0.945 |
Carcinogencity | 0.543 |
EI | 0.965 |
Respiratory | 0.964 |
NR-Aromatase | 0.811 |
Antiviral | No |
Prediction | 0.788188 |