Chemoinformaics analysis of Neolinderan
Molecular Weight | 260.289 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 19 |
Exact Molecular Weight | 260.105 | nRing | 4 |
Solubility: LogS | -4.244 | nHRing | 3 |
Solubility: LogP | 3.138 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 4 | No. of Arom Bond | 5 |
nHA | 4 | APOL | 38.9267 |
nHD | 0 | BPOL | 22.1273 |
QED | 0.739 |
Synth | 5.437 |
Natural Product Likeliness | 2.247 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.048 |
HIA | 0.011 |
CACO-2 | -4.686 |
MDCK | 0.0000201 |
BBB | 0.03 |
PPB | 0.964961 |
VDSS | 2.491 |
FU | 0.0327946 |
CYP1A2-inh | 0.534 |
CYP1A2-sub | 0.745 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.145 |
CYP2c9-inh | 0.247 |
CYP2c9-sub | 0.359 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.844 |
CYP3a4-inh | 0.189 |
CYP3a4-sub | 0.215 |
CL | 11.801 |
T12 | 0.342 |
hERG | 0.011 |
Ames | 0.015 |
ROA | 0.945 |
SkinSen | 0.127 |
Carcinogencity | 0.85 |
EI | 0.013 |
Respiratory | 0.893 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.673819 |