Chemoinformaics analysis of AMPHIBINE H
Molecular Weight | 605.736 | nRot | 8 |
Heavy Atom Molecular Weight | 562.392 | nRig | 31 |
Exact Molecular Weight | 605.321 | nRing | 4 |
Solubility: LogS | -3.609 | nHRing | 2 |
Solubility: LogP | 2.968 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 94.0941 |
nHD | 3 | BPOL | 55.2119 |
QED | 0.471 |
Synth | 5.653 |
Natural Product Likeliness | 0.864 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.782 |
HIA | 0.548 |
CACO-2 | -5.473 |
MDCK | 0.00000457 |
BBB | 0.257 |
PPB | 0.830962 |
VDSS | 0.825 |
FU | 0.128037 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.334 |
CYP2c9-sub | 0.162 |
CYP2d6-inh | 0.084 |
CYP2d6-sub | 0.451 |
CYP3a4-inh | 0.923 |
CYP3a4-sub | 0.888 |
CL | 6.328 |
T12 | 0.63 |
hERG | 0.077 |
Ames | 0.05 |
ROA | 0.855 |
SkinSen | 0.018 |
Carcinogencity | 0.326 |
EI | 0.004 |
Respiratory | 0.035 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.941008 |