Chemoinformaics analysis of eucalyptal C
Molecular Weight | 468.59 | nRot | 4 |
Heavy Atom Molecular Weight | 432.302 | nRig | 25 |
Exact Molecular Weight | 468.251 | nRing | 4 |
Solubility: LogS | -3.843 | nHRing | 1 |
Solubility: LogP | 6.428 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 75.5765 |
nHD | 3 | BPOL | 39.5875 |
QED | 0.401 |
Synth | 5.225 |
Natural Product Likeliness | 2.29 |
NR-PPAR-gamma | 0.847 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.002 |
HIA | 0.07 |
CACO-2 | -4.729 |
MDCK | 0.000013 |
BBB | 0.638 |
PPB | 0.995029 |
VDSS | 2.145 |
FU | 0.0130217 |
CYP1A2-inh | 0.079 |
CYP1A2-sub | 0.395 |
CYP2c19-inh | 0.179 |
CYP2c19-sub | 0.601 |
CYP2c9-inh | 0.549 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.247 |
CYP3a4-inh | 0.215 |
CYP3a4-sub | 0.26 |
CL | 3.968 |
T12 | 0.021 |
hERG | 0.001 |
Ames | 0.04 |
ROA | 0.877 |
SkinSen | 0.138 |
Carcinogencity | 0.221 |
EI | 0.816 |
Respiratory | 0.839 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.843202 |