Chemoinformaics analysis of
amataine
Molecular Weight | 716.879 | nRot | 2 |
Heavy Atom Molecular Weight | 668.495 | nRig | 61 |
Exact Molecular Weight | 716.357 | nRing | 15 |
Solubility: LogS | -4.268 | nHRing | 11 |
Solubility: LogP | 3.838 | No. of Aliphatic Rings | 13 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 11 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 9 |
No. of Carbon atom | 43 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 113.028 |
nHD | 1 | BPOL | 63.4019 |
QED | 0.416 |
Synth | 6.505 |
Natural Product Likeliness | 1.413 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.985 |
Pgp-sub | 0.019 |
HIA | 0.066 |
CACO-2 | -5.397 |
MDCK | 0.0000301 |
BBB | 0.71 |
PPB | 0.663869 |
VDSS | 2.619 |
FU | 0.226235 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.974 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.403 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.745 |
CYP3a4-sub | 0.946 |
CL | 11.345 |
T12 | 0.005 |
hERG | 0.718 |
Ames | 0.07 |
ROA | 1 |
SkinSen | 0.013 |
Carcinogencity | 0.982 |
EI | 0.007 |
Respiratory | 0.922 |
NR-Aromatase | 0.727 |
Antiviral | Yes |
Prediction | 0.887892 |