Chemoinformaics analysis of Nimbolinin-A
Molecular Weight | 648.749 | nRot | 5 |
Heavy Atom Molecular Weight | 604.397 | nRig | 38 |
Exact Molecular Weight | 648.293 | nRing | 7 |
Solubility: LogS | -4.761 | nHRing | 3 |
Solubility: LogP | 3.794 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 10 | No. of Arom Bond | 11 |
nHA | 10 | APOL | 99.1489 |
nHD | 1 | BPOL | 57.1611 |
QED | 0.257 |
Synth | 5.513 |
Natural Product Likeliness | 2.763 |
NR-PPAR-gamma | 0.933 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.996 |
HIA | 0.041 |
CACO-2 | -5.176 |
MDCK | 0.0000828 |
BBB | 0.672 |
PPB | 0.98243 |
VDSS | 2.867 |
FU | 0.055057 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.345 |
CYP2c9-inh | 0.178 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.325 |
CYP3a4-sub | 0.797 |
CL | 12.502 |
T12 | 0.02 |
hERG | 0.055 |
Ames | 0.013 |
ROA | 0.987 |
SkinSen | 0.017 |
Carcinogencity | 0.041 |
EI | 0.006 |
Respiratory | 0.96 |
NR-Aromatase | 0.671 |
Antiviral | Yes |
Prediction | 0.931743 |