Chemoinformaics analysis of Neoipecoside
Molecular Weight | 565.572 | nRot | 7 |
Heavy Atom Molecular Weight | 530.292 | nRig | 26 |
Exact Molecular Weight | 565.216 | nRing | 4 |
Solubility: LogS | -1.804 | nHRing | 3 |
Solubility: LogP | 0.098 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 35 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 79.1518 |
nHD | 6 | BPOL | 45.5022 |
QED | 0.142 |
Synth | 5.016 |
Natural Product Likeliness | 2.021 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.989 |
HIA | 0.976 |
CACO-2 | -6.302 |
MDCK | 0.0000806 |
BBB | 0.226 |
PPB | 0.809472 |
VDSS | 0.45 |
FU | 0.28285 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.092 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.27 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.15 |
CL | 1.312 |
T12 | 0.934 |
hERG | 0.055 |
Ames | 0.072 |
ROA | 0.098 |
SkinSen | 0.123 |
Carcinogencity | 0.847 |
EI | 0.01 |
Respiratory | 0.855 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.822761 |