Chemoinformaics analysis of GADOPENTETATE DIMEGLUMINE
Molecular Weight | 1031.2 | nRot | 10 |
Heavy Atom Molecular Weight | 948.54 | nRig | 53 |
Exact Molecular Weight | 1030.53 | nRing | 10 |
Solubility: LogS | -1.732 | nHRing | 6 |
Solubility: LogP | 0.67 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 154 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 51 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 156.689 |
nHD | 11 | BPOL | 99.623 |
QED | 0.093 |
Synth | 6.749 |
Natural Product Likeliness | 2.314 |
NR-PPAR-gamma | 0.541 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.988 |
Pgp-sub | 0.065 |
HIA | 0.998 |
CACO-2 | -5.874 |
MDCK | 0.000141445 |
BBB | 0.085 |
PPB | 0.575583 |
VDSS | -0.396 |
FU | 0.12177 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.14 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.164 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.01 |
CL | 0.035 |
T12 | 0.014 |
hERG | 0.008 |
Ames | 0.115 |
ROA | 0.91 |
SkinSen | 0.006 |
Carcinogencity | 0.011 |
EI | 0.001 |
Respiratory | 0.044 |
NR-Aromatase | 0.727 |
Antiviral | Yes |
Prediction | 0.875102 |