Chemoinformaics analysis of SECOXYLOGANIN
Molecular Weight | 404.368 | nRot | 7 |
Heavy Atom Molecular Weight | 380.176 | nRig | 15 |
Exact Molecular Weight | 404.132 | nRing | 2 |
Solubility: LogS | -0.871 | nHRing | 2 |
Solubility: LogP | -0.253 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | 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 | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 53.215 |
nHD | 5 | BPOL | 32.757 |
QED | 0.237 |
Synth | 4.566 |
Natural Product Likeliness | 2.574 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.063 |
HIA | 0.962 |
CACO-2 | -6.141 |
MDCK | 0.000153029 |
BBB | 0.325 |
PPB | 0.267069 |
VDSS | 0.255 |
FU | 0.534945 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.116 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.032 |
CL | 1.492 |
T12 | 0.937 |
hERG | 0.018 |
Ames | 0.052 |
ROA | 0.203 |
SkinSen | 0.092 |
Carcinogencity | 0.782 |
EI | 0.041 |
Respiratory | 0.9 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.755255 |