Chemoinformaics analysis of Elaeodendrol
Molecular Weight | 428.701 | nRot | 0 |
Heavy Atom Molecular Weight | 380.317 | nRig | 27 |
Exact Molecular Weight | 428.365 | nRing | 5 |
Solubility: LogS | -5.228 | nHRing | 0 |
Solubility: LogP | 6.624 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 82.0401 |
nHD | 1 | BPOL | 49.0219 |
QED | 0.443 |
Synth | 4.857 |
Natural Product Likeliness | 2.579 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.972 |
Pgp-sub | 0 |
HIA | 0.04 |
CACO-2 | -4.836 |
MDCK | 0.0000117 |
BBB | 0.721 |
PPB | 0.92155 |
VDSS | 1.374 |
FU | 0.0263229 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.48 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.853 |
CYP3a4-sub | 0.751 |
CL | 20.874 |
T12 | 0.072 |
hERG | 0.489 |
Ames | 0.006 |
ROA | 0.929 |
SkinSen | 0.625 |
Carcinogencity | 0.853 |
EI | 0.019 |
Respiratory | 0.973 |
NR-Aromatase | 0.353 |
Antiviral | No |
Prediction | 0.587058 |