Chemoinformaics analysis of Ethyl octadec-9-enoate
Molecular Weight | 310.522 | nRot | 16 |
Heavy Atom Molecular Weight | 272.218 | nRig | 2 |
Exact Molecular Weight | 310.287 | nRing | 0 |
Solubility: LogS | -6.66 | nHRing | 0 |
Solubility: LogP | 7.489 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 60.3421 |
nHD | 0 | BPOL | 40.7259 |
QED | 0.183 |
Synth | 2.071 |
Natural Product Likeliness | 0.586 |
NR-PPAR-gamma | 0.11 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.784 |
MDCK | 0.0000246 |
BBB | 0.097 |
PPB | 0.994108 |
VDSS | 3.673 |
FU | 0.00968525 |
CYP1A2-inh | 0.534 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.47 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.297 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.532 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.47 |
CYP3a4-sub | 0.063 |
CL | 3.231 |
T12 | 0.41 |
hERG | 0.22 |
Ames | 0.002 |
ROA | 0.016 |
SkinSen | 0.962 |
Carcinogencity | 0.046 |
EI | 0.947 |
Respiratory | 0.824 |
NR-Aromatase | 0.101 |
Antiviral | No |
Prediction | 0.526842 |