Chemoinformaics analysis of Artonin P
Molecular Weight | 448.427 | nRot | 1 |
Heavy Atom Molecular Weight | 428.267 | nRig | 33 |
Exact Molecular Weight | 448.116 | nRing | 6 |
Solubility: LogS | -4.215 | nHRing | 3 |
Solubility: LogP | 4.169 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 8 | No. of Arom Bond | 11 |
nHA | 8 | APOL | 61.5019 |
nHD | 2 | BPOL | 27.8761 |
QED | 0.306 |
Synth | 5.009 |
Natural Product Likeliness | 2.6 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.17 |
Pgp-sub | 0.002 |
HIA | 0.497 |
CACO-2 | -4.786 |
MDCK | 0.0000205 |
BBB | 0.08 |
PPB | 0.835002 |
VDSS | 1.057 |
FU | 0.0744501 |
CYP1A2-inh | 0.083 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.652 |
CYP2c9-inh | 0.275 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.131 |
CYP3a4-inh | 0.644 |
CYP3a4-sub | 0.923 |
CL | 2.964 |
T12 | 0.172 |
hERG | 0.001 |
Ames | 0.929 |
ROA | 0.983 |
SkinSen | 0.855 |
Carcinogencity | 0.975 |
EI | 0.153 |
Respiratory | 0.861 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.665435 |