Chemoinformaics analysis of 1,2-epoxy-tridec-1-ene-5,7,9,11-tetrayne
Molecular Weight | 200.237 | nRot | 3 |
Heavy Atom Molecular Weight | 188.141 | nRig | 4 |
Exact Molecular Weight | 200.084 | nRing | 0 |
Solubility: LogS | -2.82 | nHRing | 0 |
Solubility: LogP | 2.851 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 31.3155 |
nHD | 2 | BPOL | 12.0385 |
QED | 0.637 |
Synth | 4.21 |
Natural Product Likeliness | 2.208 |
NR-PPAR-gamma | 0.828 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.001 |
HIA | 0.984 |
CACO-2 | -4.741 |
MDCK | 0.000428951 |
BBB | 0.005 |
PPB | 1.02833 |
VDSS | 1.18 |
FU | 0.0250687 |
CYP1A2-inh | 0.912 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.849 |
CYP2c19-sub | 0.527 |
CYP2c9-inh | 0.867 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.509 |
CYP3a4-inh | 0.597 |
CYP3a4-sub | 0.125 |
CL | 11.217 |
T12 | 0.456 |
hERG | 0.001 |
Ames | 0.841 |
ROA | 0.786 |
SkinSen | 0.957 |
Carcinogencity | 0.638 |
EI | 0.982 |
Respiratory | 0.8 |
NR-Aromatase | 0.954 |
Antiviral | No |
Prediction | 0.598586 |