Chemoinformaics analysis of Eucalyptin
Molecular Weight | 326.348 | nRot | 3 |
Heavy Atom Molecular Weight | 308.204 | nRig | 18 |
Exact Molecular Weight | 326.115 | nRing | 3 |
Solubility: LogS | -4.511 | nHRing | 1 |
Solubility: LogP | 4.634 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 47.7423 |
nHD | 1 | BPOL | 24.1337 |
QED | 0.793 |
Synth | 2.343 |
Natural Product Likeliness | 1.242 |
NR-PPAR-gamma | 0.852 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.42 |
Pgp-sub | 0.002 |
HIA | 0.011 |
CACO-2 | -4.687 |
MDCK | 0.0000179 |
BBB | 0.024 |
PPB | 0.936853 |
VDSS | 0.582 |
FU | 0.0646968 |
CYP1A2-inh | 0.766 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.755 |
CYP2c19-sub | 0.355 |
CYP2c9-inh | 0.839 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.126 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.378 |
CYP3a4-sub | 0.395 |
CL | 3.985 |
T12 | 0.142 |
hERG | 0.012 |
Ames | 0.482 |
ROA | 0.264 |
SkinSen | 0.663 |
Carcinogencity | 0.282 |
EI | 0.276 |
Respiratory | 0.21 |
NR-Aromatase | 0.912 |
Antiviral | Yes |
Prediction | 0.771322 |