Chemoinformaics analysis of negletein
Molecular Weight | 284.267 | nRot | 2 |
Heavy Atom Molecular Weight | 272.171 | nRig | 18 |
Exact Molecular Weight | 284.068 | nRing | 3 |
Solubility: LogS | -3.623 | nHRing | 1 |
Solubility: LogP | 3.272 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 38.7315 |
nHD | 2 | BPOL | 16.3785 |
QED | 0.707 |
Synth | 2.18 |
Natural Product Likeliness | 1.104 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.981 |
Pgp-sub | 0.535 |
HIA | 0.014 |
CACO-2 | -4.895 |
MDCK | 0.000016 |
BBB | 0.03 |
PPB | 0.960309 |
VDSS | 0.561 |
FU | 0.0682894 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.894 |
CYP2c19-inh | 0.469 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.804 |
CYP2c9-sub | 0.766 |
CYP2d6-inh | 0.421 |
CYP2d6-sub | 0.408 |
CYP3a4-inh | 0.331 |
CYP3a4-sub | 0.158 |
CL | 2.982 |
T12 | 0.762 |
hERG | 0.064 |
Ames | 0.456 |
ROA | 0.128 |
SkinSen | 0.922 |
Carcinogencity | 0.324 |
EI | 0.896 |
Respiratory | 0.346 |
NR-Aromatase | 0.846 |
Antiviral | Yes |
Prediction | 0.799242 |