Chemoinformaics analysis of AMPHIBINE A
Molecular Weight | 573.738 | nRot | 8 |
Heavy Atom Molecular Weight | 530.394 | nRig | 30 |
Exact Molecular Weight | 573.331 | nRing | 5 |
Solubility: LogS | -3.99 | nHRing | 3 |
Solubility: LogP | 4.315 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 15 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 92.4901 |
nHD | 4 | BPOL | 51.4679 |
QED | 0.378 |
Synth | 5.628 |
Natural Product Likeliness | 0.893 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.056 |
HIA | 0.024 |
CACO-2 | -5.314 |
MDCK | 0.00000465 |
BBB | 0.295 |
PPB | 0.943303 |
VDSS | 1.597 |
FU | 0.015572 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.743 |
CYP2c19-inh | 0.867 |
CYP2c19-sub | 0.886 |
CYP2c9-inh | 0.935 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.873 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.97 |
CYP3a4-sub | 0.716 |
CL | 4.691 |
T12 | 0.51 |
hERG | 0.875 |
Ames | 0.083 |
ROA | 0.515 |
SkinSen | 0.032 |
Carcinogencity | 0.066 |
EI | 0.006 |
Respiratory | 0.85 |
NR-Aromatase | 0.875 |
Antiviral | Yes |
Prediction | 0.949313 |