Chemoinformaics analysis of Odoroside F
Molecular Weight | 696.831 | nRot | 7 |
Heavy Atom Molecular Weight | 640.383 | nRig | 37 |
Exact Molecular Weight | 696.372 | nRing | 7 |
Solubility: LogS | -3.003 | nHRing | 3 |
Solubility: LogP | 1.579 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 107.886 |
nHD | 6 | BPOL | 67.4636 |
QED | 0.204 |
Synth | 5.695 |
Natural Product Likeliness | 2.475 |
NR-PPAR-gamma | 0.358 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.035 |
Pgp-sub | 0.044 |
HIA | 0.982 |
CACO-2 | -5.749 |
MDCK | 0.0000731 |
BBB | 0.081 |
PPB | 0.928665 |
VDSS | 0.622 |
FU | 0.0751432 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.364 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.219 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.081 |
CL | 0.857 |
T12 | 0.052 |
hERG | 0.139 |
Ames | 0.078 |
ROA | 0.982 |
SkinSen | 0.024 |
Carcinogencity | 0.041 |
EI | 0.003 |
Respiratory | 0.901 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.852844 |