Chemoinformaics analysis of Ethyl 10-undecenoate
Molecular Weight | 212.333 | nRot | 10 |
Heavy Atom Molecular Weight | 188.141 | nRig | 2 |
Exact Molecular Weight | 212.178 | nRing | 0 |
Solubility: LogS | -4.661 | nHRing | 0 |
Solubility: LogP | 4.591 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 39.317 |
nHD | 0 | BPOL | 26.681 |
QED | 0.312 |
Synth | 1.921 |
Natural Product Likeliness | 0.581 |
NR-PPAR-gamma | 0.087 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.543 |
MDCK | 0.000028 |
BBB | 0.982 |
PPB | 0.943644 |
VDSS | 0.766 |
FU | 0.0574209 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.294 |
CYP2c19-inh | 0.817 |
CYP2c19-sub | 0.15 |
CYP2c9-inh | 0.681 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.133 |
CYP2d6-sub | 0.28 |
CYP3a4-inh | 0.762 |
CYP3a4-sub | 0.164 |
CL | 6.509 |
T12 | 0.62 |
hERG | 0.046 |
Ames | 0.014 |
ROA | 0.081 |
SkinSen | 0.956 |
Carcinogencity | 0.312 |
EI | 0.986 |
Respiratory | 0.599 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.766756 |