Chemoinformaics analysis of Macarangioside D
Molecular Weight | 386.441 | nRot | 6 |
Heavy Atom Molecular Weight | 356.201 | nRig | 15 |
Exact Molecular Weight | 386.194 | nRing | 2 |
Solubility: LogS | -1.518 | nHRing | 1 |
Solubility: LogP | 0.078 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 58.1498 |
nHD | 5 | BPOL | 34.4362 |
QED | 0.357 |
Synth | 4.933 |
Natural Product Likeliness | 2.366 |
NR-PPAR-gamma | 0.211 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.049 |
Pgp-sub | 0.394 |
HIA | 0.868 |
CACO-2 | -5.073 |
MDCK | 0.000142096 |
BBB | 0.203 |
PPB | 0.319533 |
VDSS | 0.409 |
FU | 0.822413 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.239 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.143 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.14 |
CL | 3.521 |
T12 | 0.85 |
hERG | 0.016 |
Ames | 0.498 |
ROA | 0.024 |
SkinSen | 0.266 |
Carcinogencity | 0.041 |
EI | 0.022 |
Respiratory | 0.036 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.734428 |