Chemoinformaics analysis of Amarogentin
Molecular Weight | 586.546 | nRot | 7 |
Heavy Atom Molecular Weight | 556.306 | nRig | 32 |
Exact Molecular Weight | 586.169 | nRing | 5 |
Solubility: LogS | -3.182 | nHRing | 3 |
Solubility: LogP | 2.099 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 78.8598 |
nHD | 6 | BPOL | 40.5122 |
QED | 0.199 |
Synth | 4.908 |
Natural Product Likeliness | 2.344 |
NR-PPAR-gamma | 0.406 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.933 |
CACO-2 | -6.191 |
MDCK | 0.0000316 |
BBB | 0.071 |
PPB | 0.910745 |
VDSS | 0.681 |
FU | 0.0675749 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.81 |
CYP2d6-inh | 0.723 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.757 |
CYP3a4-sub | 0.155 |
CL | 2.823 |
T12 | 0.538 |
hERG | 0.138 |
Ames | 0.139 |
ROA | 0.347 |
SkinSen | 0.044 |
Carcinogencity | 0.752 |
EI | 0.014 |
Respiratory | 0.069 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.889002 |