Chemoinformaics analysis of Isogentialutine
Molecular Weight | 149.193 | nRot | 0 |
Heavy Atom Molecular Weight | 138.105 | nRig | 10 |
Exact Molecular Weight | 149.084 | nRing | 2 |
Solubility: LogS | -0.338 | nHRing | 1 |
Solubility: LogP | 0.813 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 24.2667 |
nHD | 1 | BPOL | 12.1753 |
QED | 0.599 |
Synth | 3.417 |
Natural Product Likeliness | 1.434 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.226 |
MDCK | 0.0000304 |
BBB | 0.819 |
PPB | 0.433996 |
VDSS | 1.933 |
FU | 0.618385 |
CYP1A2-inh | 0.518 |
CYP1A2-sub | 0.786 |
CYP2c19-inh | 0.165 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.545 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.619 |
CYP3a4-inh | 0.294 |
CYP3a4-sub | 0.595 |
CL | 13.706 |
T12 | 0.514 |
hERG | 0.038 |
Ames | 0.03 |
ROA | 0.717 |
SkinSen | 0.353 |
Carcinogencity | 0.185 |
EI | 0.471 |
Respiratory | 0.356 |
NR-Aromatase | 0.538 |
Antiviral | No |
Prediction | 0.862642 |