Chemoinformaics analysis of TETRADEC-13-ENYL ACETATE
Molecular Weight | 254.414 | nRot | 13 |
Heavy Atom Molecular Weight | 224.174 | nRig | 19 |
Exact Molecular Weight | 254.225 | nRing | 0 |
Solubility: LogS | -1.506 | nHRing | 0 |
Solubility: LogP | 1.384 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | 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 | 16 | 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 | 48.3278 |
nHD | 0 | BPOL | 32.7002 |
QED | 0.817 |
Synth | 3.659 |
Natural Product Likeliness | 1.26 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.058 |
Pgp-sub | 0.011 |
HIA | 0.006 |
CACO-2 | -4.748 |
MDCK | 0.00000755 |
BBB | 0.622 |
PPB | 0.517355 |
VDSS | 2.058 |
FU | 0.506259 |
CYP1A2-inh | 0.735 |
CYP1A2-sub | 0.741 |
CYP2c19-inh | 0.096 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.314 |
CYP2d6-inh | 0.967 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.671 |
CL | 15.065 |
T12 | 0.824 |
hERG | 0.266 |
Ames | 0.801 |
ROA | 0.798 |
SkinSen | 0.816 |
Carcinogencity | 0.341 |
EI | 0.026 |
Respiratory | 0.968 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.746337 |