Chemoinformaics analysis of 1,9-Pyrazoloanthrone
Molecular Weight | 220.231 | nRot | 0 |
Heavy Atom Molecular Weight | 212.167 | nRig | 19 |
Exact Molecular Weight | 220.064 | nRing | 4 |
Solubility: LogS | -7.391 | nHRing | 1 |
Solubility: LogP | 4.976 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 1 | No. of Arom Bond | 16 |
nHA | 2 | APOL | 31.7163 |
nHD | 1 | BPOL | 9.46366 |
QED | 0.438 |
Synth | 2.714 |
Natural Product Likeliness | 0.268 |
NR-PPAR-gamma | 0.891 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.591 |
MDCK | 0.0000183 |
BBB | 0.021 |
PPB | 0.976636 |
VDSS | 5.012 |
FU | 0.0273613 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.438 |
CYP2c19-inh | 0.587 |
CYP2c19-sub | 0.618 |
CYP2c9-inh | 0.699 |
CYP2c9-sub | 0.922 |
CYP2d6-inh | 0.613 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.269 |
CYP3a4-sub | 0.106 |
CL | 0.898 |
T12 | 0.338 |
hERG | 0.014 |
Ames | 0.835 |
ROA | 0.304 |
SkinSen | 0.926 |
Carcinogencity | 0.92 |
EI | 0.926 |
Respiratory | 0.943 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.669138 |