Chemoinformaics analysis of Nimbin
Molecular Weight | 540.609 | nRot | 5 |
Heavy Atom Molecular Weight | 504.321 | nRig | 28 |
Exact Molecular Weight | 540.236 | nRing | 5 |
Solubility: LogS | -4.938 | nHRing | 2 |
Solubility: LogP | 2.549 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 81.3225 |
nHD | 0 | BPOL | 48.2675 |
QED | 0.311 |
Synth | 5.314 |
Natural Product Likeliness | 2.853 |
NR-PPAR-gamma | 0.777 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.915 |
HIA | 0.38 |
CACO-2 | -5.164 |
MDCK | 0.0000558 |
BBB | 0.896 |
PPB | 0.897853 |
VDSS | 2.235 |
FU | 0.0879801 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.684 |
CYP2c19-inh | 0.401 |
CYP2c19-sub | 0.73 |
CYP2c9-inh | 0.628 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.927 |
CYP3a4-sub | 0.888 |
CL | 13.92 |
T12 | 0.037 |
hERG | 0.037 |
Ames | 0.012 |
ROA | 0.98 |
SkinSen | 0.018 |
Carcinogencity | 0.541 |
EI | 0.013 |
Respiratory | 0.971 |
NR-Aromatase | 0.663 |
Antiviral | Yes |
Prediction | 0.827614 |