Chemoinformaics analysis of ARIDANIN
Molecular Weight | 659.905 | nRot | 5 |
Heavy Atom Molecular Weight | 598.417 | nRig | 34 |
Exact Molecular Weight | 659.44 | nRing | 6 |
Solubility: LogS | -3.612 | nHRing | 1 |
Solubility: LogP | 4.348 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 61 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 111.65 |
nHD | 5 | BPOL | 66.9736 |
QED | 0.2 |
Synth | 5.256 |
Natural Product Likeliness | 2.826 |
NR-PPAR-gamma | 0.801 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.318 |
CACO-2 | -5.398 |
MDCK | 0.0000189 |
BBB | 0.066 |
PPB | 0.943876 |
VDSS | 0.703 |
FU | 0.0519431 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.365 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.17 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.225 |
CL | 1.066 |
T12 | 0.03 |
hERG | 0.001 |
Ames | 0.055 |
ROA | 0.197 |
SkinSen | 0.005 |
Carcinogencity | 0.027 |
EI | 0.004 |
Respiratory | 0.768 |
NR-Aromatase | 0.874 |
Antiviral | Yes |
Prediction | 0.865713 |