Chemoinformaics analysis of Ardisiaquinone
Molecular Weight | 586.678 | nRot | 17 |
Heavy Atom Molecular Weight | 544.342 | nRig | 16 |
Exact Molecular Weight | 586.278 | nRing | 2 |
Solubility: LogS | -3.07 | nHRing | 0 |
Solubility: LogP | 6.791 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 89.4653 |
nHD | 2 | BPOL | 50.8147 |
QED | 0.042 |
Synth | 3.45 |
Natural Product Likeliness | 1.047 |
NR-PPAR-gamma | 0.821 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.969 |
Pgp-sub | 0.139 |
HIA | 0.061 |
CACO-2 | -5.261 |
MDCK | 0.0000233 |
BBB | 0.002 |
PPB | 1.01636 |
VDSS | 0.724 |
FU | 0.0183486 |
CYP1A2-inh | 0.235 |
CYP1A2-sub | 0.166 |
CYP2c19-inh | 0.374 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.383 |
CYP2c9-sub | 0.665 |
CYP2d6-inh | 0.117 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.05 |
CL | 0.634 |
T12 | 0.855 |
hERG | 0.001 |
Ames | 0.044 |
ROA | 0.05 |
SkinSen | 0.984 |
Carcinogencity | 0.135 |
EI | 0.93 |
Respiratory | 0.237 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.771994 |