Chemoinformaics analysis of Nimbidin
Molecular Weight | 442.552 | nRot | 1 |
Heavy Atom Molecular Weight | 408.28 | nRig | 29 |
Exact Molecular Weight | 442.236 | nRing | 6 |
Solubility: LogS | -4.042 | nHRing | 2 |
Solubility: LogP | 1.947 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 70.903 |
nHD | 3 | BPOL | 38.449 |
QED | 0.579 |
Synth | 5.583 |
Natural Product Likeliness | 3.373 |
NR-PPAR-gamma | 0.401 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.244 |
Pgp-sub | 0.117 |
HIA | 0.462 |
CACO-2 | -4.945 |
MDCK | 0.0000521 |
BBB | 0.976 |
PPB | 0.794316 |
VDSS | 1.492 |
FU | 0.248482 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.377 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.811 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.106 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.41 |
CYP3a4-sub | 0.477 |
CL | 8.983 |
T12 | 0.069 |
hERG | 0.001 |
Ames | 0.02 |
ROA | 0.945 |
SkinSen | 0.01 |
Carcinogencity | 0.293 |
EI | 0.03 |
Respiratory | 0.982 |
NR-Aromatase | 0.696 |
Antiviral | Yes |
Prediction | 0.838448 |