Chemoinformaics analysis of Lupiwighteone
Molecular Weight | 338.359 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 338.115 | nRing | 3 |
Solubility: LogS | -3.091 | nHRing | 1 |
Solubility: LogP | 4.464 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 49.4123 |
nHD | 3 | BPOL | 20.6617 |
QED | 0.626 |
Synth | 2.708 |
Natural Product Likeliness | 1.875 |
NR-PPAR-gamma | 0.95 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.219 |
HIA | 0.008 |
CACO-2 | -4.789 |
MDCK | 0.000013 |
BBB | 0.008 |
PPB | 0.973635 |
VDSS | 0.601 |
FU | 0.0272376 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.154 |
CYP2c19-inh | 0.907 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.817 |
CYP2c9-sub | 0.891 |
CYP2d6-inh | 0.8 |
CYP2d6-sub | 0.316 |
CYP3a4-inh | 0.308 |
CYP3a4-sub | 0.113 |
CL | 8.369 |
T12 | 0.791 |
hERG | 0.023 |
Ames | 0.175 |
ROA | 0.409 |
SkinSen | 0.883 |
Carcinogencity | 0.276 |
EI | 0.793 |
Respiratory | 0.199 |
NR-Aromatase | 0.832 |
Antiviral | Yes |
Prediction | 0.7758 |