Chemoinformaics analysis of allantoin
Molecular Weight | 158.117 | nRot | 1 |
Heavy Atom Molecular Weight | 152.069 | nRig | 7 |
Exact Molecular Weight | 158.044 | nRing | 1 |
Solubility: LogS | -3.03 | nHRing | 1 |
Solubility: LogP | -1.586 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 4 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 17.4868 |
nHD | 4 | BPOL | 9.76324 |
QED | 0.356 |
Synth | 3.126 |
Natural Product Likeliness | -0.841 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.757 |
HIA | 0.923 |
CACO-2 | -5.995 |
MDCK | 0.0000134 |
BBB | 0.193 |
PPB | 0.127797 |
VDSS | 0.574 |
FU | 0.716718 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.074 |
CL | 9.134 |
T12 | 0.906 |
hERG | 0.005 |
Ames | 0.026 |
ROA | 0.027 |
SkinSen | 0.268 |
Carcinogencity | 0.111 |
EI | 0.068 |
Respiratory | 0.023 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.877242 |