Chemoinformaics analysis of Nimbolinin-B
Molecular Weight | 640.77 | nRot | 6 |
Heavy Atom Molecular Weight | 592.386 | nRig | 33 |
Exact Molecular Weight | 640.325 | nRing | 6 |
Solubility: LogS | -4.997 | nHRing | 3 |
Solubility: LogP | 3.58 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 10 | APOL | 100.146 |
nHD | 0 | BPOL | 62.9099 |
QED | 0.167 |
Synth | 5.788 |
Natural Product Likeliness | 3.216 |
NR-PPAR-gamma | 0.668 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.987 |
HIA | 0.017 |
CACO-2 | -4.956 |
MDCK | 0.0000634 |
BBB | 0.629 |
PPB | 0.956493 |
VDSS | 3.148 |
FU | 0.0664533 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.257 |
CYP2c9-sub | 0.033 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.122 |
CYP3a4-inh | 0.666 |
CYP3a4-sub | 0.87 |
CL | 13.28 |
T12 | 0.013 |
hERG | 0.091 |
Ames | 0.018 |
ROA | 0.925 |
SkinSen | 0.022 |
Carcinogencity | 0.028 |
EI | 0.007 |
Respiratory | 0.959 |
NR-Aromatase | 0.752 |
Antiviral | Yes |
Prediction | 0.868823 |