Chemoinformaics analysis of Nummularine B
Molecular Weight | 591.709 | nRot | 8 |
Heavy Atom Molecular Weight | 550.381 | nRig | 31 |
Exact Molecular Weight | 591.306 | nRing | 4 |
Solubility: LogS | -3.405 | nHRing | 2 |
Solubility: LogP | 2.663 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 91.0905 |
nHD | 4 | BPOL | 52.0655 |
QED | 0.425 |
Synth | 5.589 |
Natural Product Likeliness | 0.966 |
NR-PPAR-gamma | 0.039 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.731 |
HIA | 0.794 |
CACO-2 | -5.534 |
MDCK | 0.00000404 |
BBB | 0.144 |
PPB | 0.824086 |
VDSS | 0.58 |
FU | 0.175759 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.136 |
CYP2c19-sub | 0.713 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.099 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.891 |
CYP3a4-sub | 0.625 |
CL | 4.442 |
T12 | 0.644 |
hERG | 0.181 |
Ames | 0.134 |
ROA | 0.75 |
SkinSen | 0.017 |
Carcinogencity | 0.075 |
EI | 0.003 |
Respiratory | 0.033 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.890496 |