Chemoinformaics analysis of 3,6-Octadecadiynoic acid, methyl ester
Molecular Weight | 290.447 | nRot | 10 |
Heavy Atom Molecular Weight | 260.207 | nRig | 3 |
Exact Molecular Weight | 290.225 | nRing | 0 |
Solubility: LogS | -6.018 | nHRing | 0 |
Solubility: LogP | 5.928 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 53.3378 |
nHD | 0 | BPOL | 32.7002 |
QED | 0.326 |
Synth | 2.82 |
Natural Product Likeliness | 0.638 |
NR-PPAR-gamma | 0.46 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.001 |
HIA | 0.06 |
CACO-2 | -4.675 |
MDCK | 0.0000104 |
BBB | 0.78 |
PPB | 0.965414 |
VDSS | 0.533 |
FU | 0.00260388 |
CYP1A2-inh | 0.906 |
CYP1A2-sub | 0.226 |
CYP2c19-inh | 0.886 |
CYP2c19-sub | 0.372 |
CYP2c9-inh | 0.805 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.377 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.686 |
CYP3a4-sub | 0.114 |
CL | 9.703 |
T12 | 0.341 |
hERG | 0.003 |
Ames | 0.019 |
ROA | 0.083 |
SkinSen | 0.974 |
Carcinogencity | 0.51 |
EI | 0.973 |
Respiratory | 0.968 |
NR-Aromatase | 0.074 |
Antiviral | No |
Prediction | 0.617683 |