Chemoinformaics analysis of Ipecosidic acid
Molecular Weight | 551.545 | nRot | 7 |
Heavy Atom Molecular Weight | 518.281 | nRig | 26 |
Exact Molecular Weight | 551.2 | nRing | 4 |
Solubility: LogS | -1.507 | nHRing | 3 |
Solubility: LogP | -0.062 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | 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 | 11 | APOL | 76.1482 |
nHD | 7 | BPOL | 41.7598 |
QED | 0.169 |
Synth | 4.963 |
Natural Product Likeliness | 2.029 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.995 |
HIA | 0.982 |
CACO-2 | -6.403 |
MDCK | 0.0000369 |
BBB | 0.17 |
PPB | 0.691785 |
VDSS | 0.322 |
FU | 0.37206 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.172 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.039 |
CL | 1.409 |
T12 | 0.914 |
hERG | 0.062 |
Ames | 0.036 |
ROA | 0.04 |
SkinSen | 0.084 |
Carcinogencity | 0.776 |
EI | 0.012 |
Respiratory | 0.764 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.807192 |