Chemoinformaics analysis of ethyl 9Z-tetradecenoate
Molecular Weight | 254.414 | nRot | 12 |
Heavy Atom Molecular Weight | 224.174 | nRig | 2 |
Exact Molecular Weight | 254.225 | nRing | 0 |
Solubility: LogS | -4.046 | nHRing | 0 |
Solubility: LogP | 4.933 | 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 | 0.277 |
Synth | 2.05 |
Natural Product Likeliness | 0.795 |
NR-PPAR-gamma | 0.142 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.702 |
MDCK | 0.0000315 |
BBB | 0.564 |
PPB | 0.972074 |
VDSS | 1.847 |
FU | 0.0176078 |
CYP1A2-inh | 0.895 |
CYP1A2-sub | 0.348 |
CYP2c19-inh | 0.657 |
CYP2c19-sub | 0.12 |
CYP2c9-inh | 0.564 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.31 |
CYP2d6-sub | 0.376 |
CYP3a4-inh | 0.608 |
CYP3a4-sub | 0.13 |
CL | 5.169 |
T12 | 0.872 |
hERG | 0.271 |
Ames | 0.029 |
ROA | 0.061 |
SkinSen | 0.951 |
Carcinogencity | 0.144 |
EI | 0.964 |
Respiratory | 0.706 |
NR-Aromatase | 0.065 |
Antiviral | Yes |
Prediction | 0.711475 |