Chemoinformaics analysis of Nezukol
Molecular Weight | 290.491 | nRot | 1 |
Heavy Atom Molecular Weight | 256.219 | nRig | 17 |
Exact Molecular Weight | 290.261 | nRing | 3 |
Solubility: LogS | -5.317 | nHRing | 0 |
Solubility: LogP | 5.416 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 56.873 |
nHD | 1 | BPOL | 34.109 |
QED | 0.647 |
Synth | 4.459 |
Natural Product Likeliness | 3.199 |
NR-PPAR-gamma | 0.051 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.231 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.698 |
MDCK | 0.0000167 |
BBB | 0.137 |
PPB | 0.939098 |
VDSS | 1.215 |
FU | 0.0595141 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.567 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.171 |
CYP2c9-sub | 0.342 |
CYP2d6-inh | 0.205 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.904 |
CYP3a4-sub | 0.356 |
CL | 7.342 |
T12 | 0.114 |
hERG | 0.034 |
Ames | 0.003 |
ROA | 0.167 |
SkinSen | 0.833 |
Carcinogencity | 0.161 |
EI | 0.632 |
Respiratory | 0.914 |
NR-Aromatase | 0.67 |
Antiviral | No |
Prediction | 0.716384 |