Chemoinformaics analysis of 6BETA-HYDROXYLOGANIN
Molecular Weight | 406.384 | nRot | 4 |
Heavy Atom Molecular Weight | 380.176 | nRig | 17 |
Exact Molecular Weight | 406.148 | nRing | 3 |
Solubility: LogS | -0.22 | nHRing | 2 |
Solubility: LogP | -1.77 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 54.5486 |
nHD | 6 | BPOL | 33.8954 |
QED | 0.26 |
Synth | 4.818 |
Natural Product Likeliness | 2.346 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.709 |
HIA | 0.968 |
CACO-2 | -5.906 |
MDCK | 0.000259645 |
BBB | 0.587 |
PPB | 0.218134 |
VDSS | 0.298 |
FU | 0.5291 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.467 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.098 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.044 |
CL | 1.519 |
T12 | 0.552 |
hERG | 0.019 |
Ames | 0.17 |
ROA | 0.284 |
SkinSen | 0.014 |
Carcinogencity | 0.886 |
EI | 0.006 |
Respiratory | 0.731 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.686721 |