Chemoinformaics analysis of Nimbolidin-A
Molecular Weight | 720.812 | nRot | 9 |
Heavy Atom Molecular Weight | 672.428 | nRig | 35 |
Exact Molecular Weight | 720.315 | nRing | 6 |
Solubility: LogS | -4.804 | nHRing | 2 |
Solubility: LogP | 3.849 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 12 | No. of Arom Bond | 11 |
nHA | 12 | APOL | 108.43 |
nHD | 0 | BPOL | 64.6459 |
QED | 0.176 |
Synth | 5.451 |
Natural Product Likeliness | 2.332 |
NR-PPAR-gamma | 0.859 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.99 |
HIA | 0.089 |
CACO-2 | -5.122 |
MDCK | 0.000123478 |
BBB | 0.826 |
PPB | 0.970422 |
VDSS | 2.723 |
FU | 0.0674186 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.172 |
CYP2c9-inh | 0.309 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.443 |
CYP3a4-sub | 0.765 |
CL | 7.736 |
T12 | 0.029 |
hERG | 0.03 |
Ames | 0.013 |
ROA | 0.975 |
SkinSen | 0.013 |
Carcinogencity | 0.025 |
EI | 0.011 |
Respiratory | 0.84 |
NR-Aromatase | 0.064 |
Antiviral | Yes |
Prediction | 0.881134 |