Chemoinformaics analysis of Creatinine
Molecular Weight | 113.12 | nRot | 0 |
Heavy Atom Molecular Weight | 106.064 | nRig | 6 |
Exact Molecular Weight | 113.059 | nRing | 1 |
Solubility: LogS | -0.87 | nHRing | 1 |
Solubility: LogP | -1.931 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 15.4496 |
nHD | 1 | BPOL | 10.1704 |
QED | 0.418 |
Synth | 4.078 |
Natural Product Likeliness | -0.002 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.303 |
HIA | 0.017 |
CACO-2 | -5.88 |
MDCK | 0.00050484 |
BBB | 0.451 |
PPB | 0.112425 |
VDSS | 1.143 |
FU | 0.76269 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.595 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.094 |
CL | 8.056 |
T12 | 0.883 |
hERG | 0.021 |
Ames | 0.139 |
ROA | 0.482 |
SkinSen | 0.43 |
Carcinogencity | 0.971 |
EI | 0.539 |
Respiratory | 0.813 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.928233 |