Chemoinformaics analysis of THUNALOSIDE
Molecular Weight | 348.348 | nRot | 4 |
Heavy Atom Molecular Weight | 324.156 | nRig | 16 |
Exact Molecular Weight | 348.142 | nRing | 3 |
Solubility: LogS | -0.16 | nHRing | 2 |
Solubility: LogP | -2.226 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 48.271 |
nHD | 6 | BPOL | 29.285 |
QED | 0.318 |
Synth | 4.839 |
Natural Product Likeliness | 2.895 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.289 |
HIA | 0.938 |
CACO-2 | -5.666 |
MDCK | 0.000204542 |
BBB | 0.571 |
PPB | 0.136482 |
VDSS | 0.35 |
FU | 0.650118 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.198 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.057 |
CL | 1.63 |
T12 | 0.619 |
hERG | 0.031 |
Ames | 0.076 |
ROA | 0.103 |
SkinSen | 0.024 |
Carcinogencity | 0.957 |
EI | 0.008 |
Respiratory | 0.104 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.85707 |