Chemoinformaics analysis of Lupinisol A
Molecular Weight | 422.477 | nRot | 6 |
Heavy Atom Molecular Weight | 396.269 | nRig | 20 |
Exact Molecular Weight | 422.173 | nRing | 3 |
Solubility: LogS | -3.201 | nHRing | 1 |
Solubility: LogP | 4.917 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 63.8986 |
nHD | 4 | BPOL | 28.6874 |
QED | 0.433 |
Synth | 3.573 |
Natural Product Likeliness | 2.299 |
NR-PPAR-gamma | 0.978 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.44 |
Pgp-sub | 0.924 |
HIA | 0.019 |
CACO-2 | -4.876 |
MDCK | 0.0000101 |
BBB | 0.004 |
PPB | 0.962442 |
VDSS | 0.492 |
FU | 0.0245829 |
CYP1A2-inh | 0.712 |
CYP1A2-sub | 0.348 |
CYP2c19-inh | 0.433 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.787 |
CYP2c9-sub | 0.744 |
CYP2d6-inh | 0.811 |
CYP2d6-sub | 0.391 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.109 |
CL | 6.79 |
T12 | 0.467 |
hERG | 0.037 |
Ames | 0.017 |
ROA | 0.526 |
SkinSen | 0.924 |
Carcinogencity | 0.074 |
EI | 0.708 |
Respiratory | 0.129 |
NR-Aromatase | 0.84 |
Antiviral | Yes |
Prediction | 0.911764 |