Chemoinformaics analysis of NUMMULARINE K
Molecular Weight | 458.603 | nRot | 6 |
Heavy Atom Molecular Weight | 420.299 | nRig | 20 |
Exact Molecular Weight | 458.289 | nRing | 3 |
Solubility: LogS | -3.775 | nHRing | 2 |
Solubility: LogP | 3.071 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 74.6961 |
nHD | 3 | BPOL | 45.8819 |
QED | 0.681 |
Synth | 5.461 |
Natural Product Likeliness | 1.057 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.019 |
HIA | 0.073 |
CACO-2 | -5.295 |
MDCK | 0.00000913 |
BBB | 0.66 |
PPB | 0.680423 |
VDSS | 1.246 |
FU | 0.183657 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.388 |
CYP2c19-sub | 0.886 |
CYP2c9-inh | 0.647 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.4 |
CYP2d6-sub | 0.857 |
CYP3a4-inh | 0.884 |
CYP3a4-sub | 0.479 |
CL | 6.99 |
T12 | 0.498 |
hERG | 0.361 |
Ames | 0.078 |
ROA | 0.44 |
SkinSen | 0.03 |
Carcinogencity | 0.131 |
EI | 0.006 |
Respiratory | 0.301 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.653089 |