Chemoinformaics analysis of ARCHANGELIN
Molecular Weight | 338.403 | nRot | 3 |
Heavy Atom Molecular Weight | 316.227 | nRig | 22 |
Exact Molecular Weight | 338.152 | nRing | 4 |
Solubility: LogS | -6.135 | nHRing | 2 |
Solubility: LogP | 5.535 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 52.9474 |
nHD | 0 | BPOL | 28.1466 |
QED | 0.471 |
Synth | 3.015 |
Natural Product Likeliness | 1.153 |
NR-PPAR-gamma | 0.098 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.025 |
HIA | 0.004 |
CACO-2 | -4.792 |
MDCK | 0.0000214 |
BBB | 0.003 |
PPB | 0.926749 |
VDSS | 3.316 |
FU | 0.0641316 |
CYP1A2-inh | 0.907 |
CYP1A2-sub | 0.851 |
CYP2c19-inh | 0.862 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.674 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.571 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.567 |
CYP3a4-sub | 0.225 |
CL | 11.565 |
T12 | 0.102 |
hERG | 0.061 |
Ames | 0.041 |
ROA | 0.698 |
SkinSen | 0.106 |
Carcinogencity | 0.819 |
EI | 0.3 |
Respiratory | 0.327 |
NR-Aromatase | 0.095 |
Antiviral | Yes |
Prediction | 0.687789 |