Chemoinformaics analysis of (2E,4E,6E,8E)-N-(4-HYDROXYPHENYL)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEXEN-1-YL)NONA-2,4,6,8-TETRAENAMIDE
Molecular Weight | 391.555 | nRot | 6 |
Heavy Atom Molecular Weight | 358.291 | nRig | 26 |
Exact Molecular Weight | 391.251 | nRing | 2 |
Solubility: LogS | -4.84 | nHRing | 0 |
Solubility: LogP | 3.68 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 68.1282 |
nHD | 2 | BPOL | 34.5438 |
QED | 0.541 |
Synth | 2.643 |
Natural Product Likeliness | -0.013 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.968 |
Pgp-sub | 0.017 |
HIA | 0.004 |
CACO-2 | -5.008 |
MDCK | 0.000013 |
BBB | 0.757 |
PPB | 0.94733 |
VDSS | 1.111 |
FU | 0.0236475 |
CYP1A2-inh | 0.959 |
CYP1A2-sub | 0.915 |
CYP2c19-inh | 0.619 |
CYP2c19-sub | 0.108 |
CYP2c9-inh | 0.475 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.666 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.591 |
CYP3a4-sub | 0.267 |
CL | 4.998 |
T12 | 0.221 |
hERG | 0.384 |
Ames | 0.927 |
ROA | 0.188 |
SkinSen | 0.435 |
Carcinogencity | 0.844 |
EI | 0.104 |
Respiratory | 0.964 |
NR-Aromatase | 0.894 |
Antiviral | No |
Prediction | 0.573016 |