Chemoinformaics analysis of ETHYL-CAPRATE
Molecular Weight | 200.322 | nRot | 9 |
Heavy Atom Molecular Weight | 176.13 | nRig | 1 |
Exact Molecular Weight | 200.178 | nRing | 0 |
Solubility: LogS | -4.563 | nHRing | 0 |
Solubility: LogP | 4.549 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | 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 | 12 | 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 | 37.647 |
nHD | 0 | BPOL | 26.681 |
QED | 0.419 |
Synth | 1.597 |
Natural Product Likeliness | 0.174 |
NR-PPAR-gamma | 0.051 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.824 |
Pgp-sub | 0.002 |
HIA | 0.001 |
CACO-2 | -4.478 |
MDCK | 0.0000253 |
BBB | 0.773 |
PPB | 0.949697 |
VDSS | 0.698 |
FU | 0.0449862 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.355 |
CYP2c19-inh | 0.776 |
CYP2c19-sub | 0.204 |
CYP2c9-inh | 0.645 |
CYP2c9-sub | 0.867 |
CYP2d6-inh | 0.074 |
CYP2d6-sub | 0.087 |
CYP3a4-inh | 0.278 |
CYP3a4-sub | 0.139 |
CL | 7.247 |
T12 | 0.631 |
hERG | 0.106 |
Ames | 0.006 |
ROA | 0.059 |
SkinSen | 0.931 |
Carcinogencity | 0.132 |
EI | 0.982 |
Respiratory | 0.636 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.679033 |