Chemoinformaics analysis of octadecyl (E)-p-coumarate
Molecular Weight | 416.646 | nRot | 19 |
Heavy Atom Molecular Weight | 372.294 | nRig | 8 |
Exact Molecular Weight | 416.329 | nRing | 1 |
Solubility: LogS | -6.452 | nHRing | 0 |
Solubility: LogP | 9.456 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 76.8349 |
nHD | 1 | BPOL | 46.7451 |
QED | 0.14 |
Synth | 2.161 |
Natural Product Likeliness | 0.415 |
NR-PPAR-gamma | 0.86 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.307 |
Pgp-sub | 0.289 |
HIA | 0.004 |
CACO-2 | -5.167 |
MDCK | 0.0000159 |
BBB | 0.014 |
PPB | 0.999259 |
VDSS | 3.821 |
FU | 0.00622719 |
CYP1A2-inh | 0.134 |
CYP1A2-sub | 0.159 |
CYP2c19-inh | 0.35 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.088 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.553 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.281 |
CYP3a4-sub | 0.073 |
CL | 5.79 |
T12 | 0.162 |
hERG | 0.932 |
Ames | 0.014 |
ROA | 0.034 |
SkinSen | 0.983 |
Carcinogencity | 0.079 |
EI | 0.931 |
Respiratory | 0.677 |
NR-Aromatase | 0.384 |
Antiviral | Yes |
Prediction | 0.616496 |