Chemoinformaics analysis of Z-(13,14-EPOXY)TETRADEC-11-EN-1-OL ACETATE
Molecular Weight | 268.397 | nRot | 12 |
Heavy Atom Molecular Weight | 240.173 | nRig | 5 |
Exact Molecular Weight | 268.204 | nRing | 1 |
Solubility: LogS | -3.824 | nHRing | 1 |
Solubility: LogP | 4.781 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 47.7962 |
nHD | 0 | BPOL | 32.4298 |
QED | 0.232 |
Synth | 2.878 |
Natural Product Likeliness | 1.347 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.698 |
MDCK | 0.000032 |
BBB | 0.428 |
PPB | 0.946823 |
VDSS | 1.367 |
FU | 0.0533863 |
CYP1A2-inh | 0.831 |
CYP1A2-sub | 0.348 |
CYP2c19-inh | 0.595 |
CYP2c19-sub | 0.083 |
CYP2c9-inh | 0.389 |
CYP2c9-sub | 0.337 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.361 |
CYP3a4-sub | 0.131 |
CL | 3.008 |
T12 | 0.305 |
hERG | 0.034 |
Ames | 0.307 |
ROA | 0.046 |
SkinSen | 0.949 |
Carcinogencity | 0.333 |
EI | 0.979 |
Respiratory | 0.19 |
NR-Aromatase | 0.867 |
Antiviral | Yes |
Prediction | 0.697822 |