Chemoinformaics analysis of GUVACOLINE
Molecular Weight | 141.17 | nRot | 1 |
Heavy Atom Molecular Weight | 130.082 | nRig | 7 |
Exact Molecular Weight | 141.079 | nRing | 1 |
Solubility: LogS | 0.869 | nHRing | 1 |
Solubility: LogP | -0.333 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 21.7287 |
nHD | 1 | BPOL | 14.2093 |
QED | 0.525 |
Synth | 2.954 |
Natural Product Likeliness | 1.159 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.324 |
HIA | 0.01 |
CACO-2 | -4.418 |
MDCK | 0.0000296 |
BBB | 0.313 |
PPB | 0.159281 |
VDSS | 1.77 |
FU | 0.89199 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.245 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.78 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.269 |
CYP2d6-inh | 0.129 |
CYP2d6-sub | 0.71 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.282 |
CL | 7.838 |
T12 | 0.755 |
hERG | 0.02 |
Ames | 0.531 |
ROA | 0.067 |
SkinSen | 0.962 |
Carcinogencity | 0.14 |
EI | 0.668 |
Respiratory | 0.552 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.927858 |