Chemoinformaics analysis of (+)-11-Isolupanine
Molecular Weight | 248.37 | nRot | 0 |
Heavy Atom Molecular Weight | 224.178 | nRig | 21 |
Exact Molecular Weight | 248.189 | nRing | 4 |
Solubility: LogS | -1.19 | nHRing | 4 |
Solubility: LogP | 0.525 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 44.055 |
nHD | 0 | BPOL | 28.365 |
QED | 0.653 |
Synth | 4.359 |
Natural Product Likeliness | 0.932 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.991 |
HIA | 0.013 |
CACO-2 | -5.079 |
MDCK | 0.00000936 |
BBB | 0.634 |
PPB | 0.145402 |
VDSS | 1.517 |
FU | 0.806161 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.741 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.622 |
CYP2d6-sub | 0.58 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.381 |
CL | 11.48 |
T12 | 0.395 |
hERG | 0.154 |
Ames | 0.009 |
ROA | 0.019 |
SkinSen | 0.957 |
Carcinogencity | 0.597 |
EI | 0.311 |
Respiratory | 0.908 |
NR-Aromatase | 0.027 |
Antiviral | Yes |
Prediction | 0.789944 |