Chemoinformaics analysis of Chrysoobtusin-1-O-Beta-D-Glucopyranoside
Molecular Weight | 520.487 | nRot | 7 |
Heavy Atom Molecular Weight | 492.263 | nRig | 24 |
Exact Molecular Weight | 520.158 | nRing | 4 |
Solubility: LogS | -3.354 | nHRing | 1 |
Solubility: LogP | 1.296 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 70.0442 |
nHD | 4 | BPOL | 40.2418 |
QED | 0.329 |
Synth | 4.031 |
Natural Product Likeliness | 1.477 |
NR-PPAR-gamma | 0.042 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.352 |
Pgp-sub | 0.942 |
HIA | 0.458 |
CACO-2 | -5.629 |
MDCK | 0.0000303 |
BBB | 0.166 |
PPB | 0.654626 |
VDSS | 0.566 |
FU | 0.222287 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.926 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.319 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.183 |
CYP3a4-inh | 0.05 |
CYP3a4-sub | 0.415 |
CL | 5.208 |
T12 | 0.173 |
hERG | 0.051 |
Ames | 0.668 |
ROA | 0.292 |
SkinSen | 0.012 |
Carcinogencity | 0.046 |
EI | 0.01 |
Respiratory | 0.052 |
NR-Aromatase | 0.596 |
Antiviral | Yes |
Prediction | 0.949409 |