Chemoinformaics analysis of AMURENSIN
Molecular Weight | 534.514 | nRot | 7 |
Heavy Atom Molecular Weight | 504.274 | nRig | 24 |
Exact Molecular Weight | 534.174 | nRing | 4 |
Solubility: LogS | -3.963 | nHRing | 2 |
Solubility: LogP | 0.551 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 73.0478 |
nHD | 8 | BPOL | 36.1722 |
QED | 0.208 |
Synth | 4.256 |
Natural Product Likeliness | 2.18 |
NR-PPAR-gamma | 0.921 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.951 |
HIA | 0.807 |
CACO-2 | -6.176 |
MDCK | 0.0000357 |
BBB | 0.027 |
PPB | 0.8721 |
VDSS | 1.06 |
FU | 0.115468 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.343 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.018 |
CL | 2.728 |
T12 | 0.658 |
hERG | 0.01 |
Ames | 0.82 |
ROA | 0.063 |
SkinSen | 0.047 |
Carcinogencity | 0.058 |
EI | 0.007 |
Respiratory | 0.012 |
NR-Aromatase | 0.956 |
Antiviral | Yes |
Prediction | 0.967558 |