Chemoinformaics analysis of Ethyl 9-heptadecenoate
Molecular Weight | 410.419 | nRot | 7 |
Heavy Atom Molecular Weight | 384.211 | nRig | 15 |
Exact Molecular Weight | 410.158 | nRing | 2 |
Solubility: LogS | -1.693 | nHRing | 0 |
Solubility: LogP | 1.865 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 57.9546 |
nHD | 5 | BPOL | 31.2914 |
QED | 0.188 |
Synth | 3.906 |
Natural Product Likeliness | 1.865 |
NR-PPAR-gamma | 0.398 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.995 |
HIA | 0.681 |
CACO-2 | -5.896 |
MDCK | 0.0000314 |
BBB | 0.3 |
PPB | 0.915629 |
VDSS | 1.696 |
FU | 0.0772091 |
CYP1A2-inh | 0.197 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.141 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0.537 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.4 |
CYP3a4-sub | 0.128 |
CL | 10.519 |
T12 | 0.885 |
hERG | 0.174 |
Ames | 0.219 |
ROA | 0.05 |
SkinSen | 0.608 |
Carcinogencity | 0.23 |
EI | 0.023 |
Respiratory | 0.055 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.653025 |