Chemoinformaics analysis of Acetylintermedine
Molecular Weight | 341.404 | nRot | 6 |
Heavy Atom Molecular Weight | 314.188 | nRig | 11 |
Exact Molecular Weight | 341.184 | nRing | 2 |
Solubility: LogS | -1.707 | nHRing | 2 |
Solubility: LogP | 0.914 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 52.3054 |
nHD | 2 | BPOL | 34.0046 |
QED | 0.528 |
Synth | 4.294 |
Natural Product Likeliness | 2.084 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.041 |
HIA | 0.009 |
CACO-2 | -4.946 |
MDCK | 0.0000936 |
BBB | 0.359 |
PPB | 0.287208 |
VDSS | 1.192 |
FU | 0.680258 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.259 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0.185 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.296 |
CL | 3.009 |
T12 | 0.736 |
hERG | 0.011 |
Ames | 0.022 |
ROA | 0.19 |
SkinSen | 0.065 |
Carcinogencity | 0.963 |
EI | 0.029 |
Respiratory | 0.659 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.90243 |