Chemoinformaics analysis of 7-O-Methylneoipecoside
Molecular Weight | 579.599 | nRot | 8 |
Heavy Atom Molecular Weight | 542.303 | nRig | 26 |
Exact Molecular Weight | 579.232 | nRing | 4 |
Solubility: LogS | -1.978 | nHRing | 3 |
Solubility: LogP | 0.388 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | 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 | 82.1553 |
nHD | 5 | BPOL | 49.2447 |
QED | 0.204 |
Synth | 4.966 |
Natural Product Likeliness | 1.918 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.977 |
HIA | 0.967 |
CACO-2 | -6.125 |
MDCK | 0.0000921 |
BBB | 0.277 |
PPB | 0.732081 |
VDSS | 0.534 |
FU | 0.297288 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.513 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.335 |
CL | 1.534 |
T12 | 0.923 |
hERG | 0.077 |
Ames | 0.079 |
ROA | 0.146 |
SkinSen | 0.079 |
Carcinogencity | 0.843 |
EI | 0.01 |
Respiratory | 0.906 |
NR-Aromatase | 0.145 |
Antiviral | Yes |
Prediction | 0.841963 |