Chemoinformaics analysis of Caoutchouc
Molecular Weight | 68.119 | nRot | 1 |
Heavy Atom Molecular Weight | 60.055 | nRig | 2 |
Exact Molecular Weight | 68.0626 | nRing | 0 |
Solubility: LogS | -2.19 | nHRing | 0 |
Solubility: LogP | 2.244 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 13.6843 |
nHD | 0 | BPOL | 8.02566 |
QED | 0.411 |
Synth | 3.033 |
Natural Product Likeliness | 1.723 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.274 |
MDCK | 0.0000439 |
BBB | 0.965 |
PPB | 0.586822 |
VDSS | 1.829 |
FU | 0.516216 |
CYP1A2-inh | 0.363 |
CYP1A2-sub | 0.533 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.286 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.763 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.239 |
CL | 9.037 |
T12 | 0.783 |
hERG | 0.009 |
Ames | 0.1 |
ROA | 0.877 |
SkinSen | 0.903 |
Carcinogencity | 0.867 |
EI | 0.994 |
Respiratory | 0.963 |
NR-Aromatase | 0.098 |
Antiviral | No |
Prediction | 0.956861 |