Chemoinformaics analysis of [(1E,5Z,11E)-5,11-DIMETHYL-8-PROP-1-EN-2-YLCYCLOTETRADECA-1,5,11-TRIEN-1-YL]METHYL ACETATE
Molecular Weight | 330.512 | nRot | 3 |
Heavy Atom Molecular Weight | 296.24 | nRig | 16 |
Exact Molecular Weight | 330.256 | nRing | 1 |
Solubility: LogS | -5.964 | nHRing | 0 |
Solubility: LogP | 7.264 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 61.015 |
nHD | 0 | BPOL | 36.713 |
QED | 0.448 |
Synth | 3.921 |
Natural Product Likeliness | 1.907 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.51 |
MDCK | 0.0000141 |
BBB | 0.106 |
PPB | 0.97484 |
VDSS | 5.298 |
FU | 0.0258548 |
CYP1A2-inh | 0.709 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.387 |
CYP2c19-sub | 0.179 |
CYP2c9-inh | 0.488 |
CYP2c9-sub | 0.698 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.709 |
CYP3a4-sub | 0.236 |
CL | 5.453 |
T12 | 0.081 |
hERG | 0.003 |
Ames | 0.003 |
ROA | 0.002 |
SkinSen | 0.773 |
Carcinogencity | 0.976 |
EI | 0.291 |
Respiratory | 0.057 |
NR-Aromatase | 0.164 |
Antiviral | No |
Prediction | 0.518644 |