Chemoinformaics analysis of Allophanic acid
Molecular Weight | 104.065 | nRot | 0 |
Heavy Atom Molecular Weight | 100.033 | nRig | 2 |
Exact Molecular Weight | 104.022 | nRing | 0 |
Solubility: LogS | -0.75 | nHRing | 0 |
Solubility: LogP | -1.479 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 10.6132 |
nHD | 3 | BPOL | 5.74883 |
QED | 0.38 |
Synth | 2.423 |
Natural Product Likeliness | -0.387 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.968 |
HIA | 0.008 |
CACO-2 | -5.72 |
MDCK | 0.00195285 |
BBB | 0.995 |
PPB | 0.0634769 |
VDSS | 0.355 |
FU | 0.824858 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.107 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.331 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.206 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.031 |
CL | 4.563 |
T12 | 0.806 |
hERG | 0.01 |
Ames | 0.077 |
ROA | 0.015 |
SkinSen | 0.615 |
Carcinogencity | 0.027 |
EI | 0.126 |
Respiratory | 0.023 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.952 |