Chemoinformaics analysis of TETRADECAN-4-YL 2,2,2-TRIFLUOROACETATE
Molecular Weight | 310.4 | nRot | 12 |
Heavy Atom Molecular Weight | 281.168 | nRig | 0 |
Exact Molecular Weight | 310.212 | nRing | 0 |
Solubility: LogS | -4.401 | nHRing | 0 |
Solubility: LogP | 4.209 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | 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 | 49.332 |
nHD | 0 | BPOL | 35.036 |
QED | 0.529 |
Synth | 2.408 |
Natural Product Likeliness | 0.653 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.257 |
MDCK | 0.0000212 |
BBB | 0.947 |
PPB | 0.891114 |
VDSS | 1.904 |
FU | 0.0787748 |
CYP1A2-inh | 0.931 |
CYP1A2-sub | 0.739 |
CYP2c19-inh | 0.335 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.655 |
CYP2c9-sub | 0.741 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.232 |
CL | 11.475 |
T12 | 0.391 |
hERG | 0.013 |
Ames | 0.005 |
ROA | 0.042 |
SkinSen | 0.257 |
Carcinogencity | 0.069 |
EI | 0.99 |
Respiratory | 0.311 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.721084 |