Chemoinformaics analysis of APIUMETIN
Molecular Weight | 244.246 | nRot | 1 |
Heavy Atom Molecular Weight | 232.15 | nRig | 17 |
Exact Molecular Weight | 244.074 | nRing | 3 |
Solubility: LogS | -3.213 | nHRing | 2 |
Solubility: LogP | 2.397 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 34.5895 |
nHD | 1 | BPOL | 16.3785 |
QED | 0.618 |
Synth | 3.464 |
Natural Product Likeliness | 2.051 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -4.739 |
MDCK | 0.0000163 |
BBB | 0.024 |
PPB | 0.939652 |
VDSS | 0.638 |
FU | 0.0587335 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.325 |
CYP2c19-sub | 0.142 |
CYP2c9-inh | 0.375 |
CYP2c9-sub | 0.748 |
CYP2d6-inh | 0.385 |
CYP2d6-sub | 0.783 |
CYP3a4-inh | 0.223 |
CYP3a4-sub | 0.29 |
CL | 12.626 |
T12 | 0.573 |
hERG | 0.022 |
Ames | 0.092 |
ROA | 0.823 |
SkinSen | 0.652 |
Carcinogencity | 0.933 |
EI | 0.136 |
Respiratory | 0.924 |
NR-Aromatase | 0.817 |
Antiviral | Yes |
Prediction | 0.643188 |