Chemoinformaics analysis of AMARIINI ACID
Molecular Weight | 468.722 | nRot | 6 |
Heavy Atom Molecular Weight | 420.338 | nRig | 25 |
Exact Molecular Weight | 468.36 | nRing | 5 |
Solubility: LogS | -5.332 | nHRing | 0 |
Solubility: LogP | 5.997 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 86.1821 |
nHD | 1 | BPOL | 49.8899 |
QED | 0.421 |
Synth | 5.664 |
Natural Product Likeliness | 2.992 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.045 |
CACO-2 | -5.234 |
MDCK | 0.0000115 |
BBB | 0.6 |
PPB | 0.989278 |
VDSS | 1.081 |
FU | 0.0206796 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.671 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.89 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.601 |
CYP3a4-inh | 0.291 |
CYP3a4-sub | 0.144 |
CL | 11.44 |
T12 | 0.06 |
hERG | 0.007 |
Ames | 0.016 |
ROA | 0.303 |
SkinSen | 0.026 |
Carcinogencity | 0.181 |
EI | 0.069 |
Respiratory | 0.956 |
NR-Aromatase | 0.716 |
Antiviral | No |
Prediction | 0.530993 |