Chemoinformaics analysis of NUMMULARINE A
Molecular Weight | 647.817 | nRot | 11 |
Heavy Atom Molecular Weight | 598.425 | nRig | 31 |
Exact Molecular Weight | 647.368 | nRing | 4 |
Solubility: LogS | -4.111 | nHRing | 2 |
Solubility: LogP | 4.168 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | 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 | 103.105 |
nHD | 4 | BPOL | 60.0911 |
QED | 0.341 |
Synth | 5.671 |
Natural Product Likeliness | 0.695 |
NR-PPAR-gamma | 0.294 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.025 |
HIA | 0.064 |
CACO-2 | -5.478 |
MDCK | 0.0000166 |
BBB | 0.074 |
PPB | 0.929269 |
VDSS | 0.819 |
FU | 0.0222851 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.646 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.904 |
CYP2c9-sub | 0.774 |
CYP2d6-inh | 0.096 |
CYP2d6-sub | 0.558 |
CYP3a4-inh | 0.97 |
CYP3a4-sub | 0.807 |
CL | 5.731 |
T12 | 0.68 |
hERG | 0.798 |
Ames | 0.03 |
ROA | 0.561 |
SkinSen | 0.034 |
Carcinogencity | 0.041 |
EI | 0.003 |
Respiratory | 0.101 |
NR-Aromatase | 0.149 |
Antiviral | Yes |
Prediction | 0.93327 |