Chemoinformaics analysis of Carboxyparquin
Molecular Weight | 1047.24 | nRot | 15 |
Heavy Atom Molecular Weight | 960.551 | nRig | 0 |
Exact Molecular Weight | 1046.57 | nRing | 8 |
Solubility: LogS | -8.843 | nHRing | 4 |
Solubility: LogP | 18.689 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 159 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 52 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 161.026 |
nHD | 12 | BPOL | 101.032 |
QED | 0.062 |
Synth | 1.258 |
Natural Product Likeliness | 0.058 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.861 |
MDCK | 0.000000342 |
BBB | 0 |
PPB | 1.09595 |
VDSS | 7.154 |
FU | 0.00277338 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.078 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.003 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.003 |
CL | 3.897 |
T12 | 0.001 |
hERG | 0.573 |
Ames | 0.011 |
ROA | 0.004 |
SkinSen | 0.992 |
Carcinogencity | 0.005 |
EI | 0.919 |
Respiratory | 0.069 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.816079 |