Chemoinformaics analysis of Depressoside
Molecular Weight | 782.701 | nRot | 10 |
Heavy Atom Molecular Weight | 740.365 | nRig | 36 |
Exact Molecular Weight | 782.227 | nRing | 6 |
Solubility: LogS | -2.055 | nHRing | 3 |
Solubility: LogP | 0.907 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 20 | No. of Arom Bond | 12 |
nHA | 20 | APOL | 102.495 |
nHD | 11 | BPOL | 56.0227 |
QED | 0.069 |
Synth | 5.554 |
Natural Product Likeliness | 1.52 |
NR-PPAR-gamma | 0.077 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.93 |
HIA | 0.955 |
CACO-2 | -6.827 |
MDCK | 0.0000799 |
BBB | 0.113 |
PPB | 0.884516 |
VDSS | 0.485 |
FU | 0.160886 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.066 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.038 |
CL | 1.129 |
T12 | 0.934 |
hERG | 0.127 |
Ames | 0.142 |
ROA | 0.012 |
SkinSen | 0.942 |
Carcinogencity | 0.503 |
EI | 0.186 |
Respiratory | 0.137 |
NR-Aromatase | 0.186 |
Antiviral | Yes |
Prediction | 0.805223 |