Chemoinformaics analysis of (1S)-deacetylisoipecoside
Molecular Weight | 524.543 | nRot | 7 |
Heavy Atom Molecular Weight | 490.271 | nRig | 25 |
Exact Molecular Weight | 524.213 | nRing | 4 |
Solubility: LogS | -1.589 | nHRing | 3 |
Solubility: LogP | -0.772 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 74.343 |
nHD | 7 | BPOL | 41.921 |
QED | 0.136 |
Synth | 4.961 |
Natural Product Likeliness | 2.486 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.995 |
HIA | 0.974 |
CACO-2 | -6.184 |
MDCK | 0.000056 |
BBB | 0.208 |
PPB | 0.455354 |
VDSS | 0.869 |
FU | 0.528866 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.191 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.204 |
CL | 1.85 |
T12 | 0.867 |
hERG | 0.147 |
Ames | 0.778 |
ROA | 0.294 |
SkinSen | 0.342 |
Carcinogencity | 0.806 |
EI | 0.01 |
Respiratory | 0.919 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.783488 |