Chemoinformaics analysis of Elaeodendradiol
Molecular Weight | 444.7 | nRot | 1 |
Heavy Atom Molecular Weight | 396.316 | nRig | 27 |
Exact Molecular Weight | 444.36 | nRing | 5 |
Solubility: LogS | -4.898 | nHRing | 0 |
Solubility: LogP | 4.775 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 82.8421 |
nHD | 2 | BPOL | 49.0219 |
QED | 0.51 |
Synth | 5.077 |
Natural Product Likeliness | 2.723 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.723 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -5.181 |
MDCK | 0.0000143 |
BBB | 0.542 |
PPB | 0.942408 |
VDSS | 1.186 |
FU | 0.01904 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.525 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.813 |
CYP3a4-sub | 0.559 |
CL | 8.836 |
T12 | 0.33 |
hERG | 0.07 |
Ames | 0.008 |
ROA | 0.396 |
SkinSen | 0.211 |
Carcinogencity | 0.13 |
EI | 0.046 |
Respiratory | 0.968 |
NR-Aromatase | 0.75 |
Antiviral | No |
Prediction | 0.638986 |