Chemoinformaics analysis of Chrysophanol-1-Mono-Beta-D-Glucoside
Molecular Weight | 502.428 | nRot | 6 |
Heavy Atom Molecular Weight | 480.252 | nRig | 26 |
Exact Molecular Weight | 502.111 | nRing | 4 |
Solubility: LogS | -3.563 | nHRing | 1 |
Solubility: LogP | 1.476 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | 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 | 11 | APOL | 64.3734 |
nHD | 5 | BPOL | 30.7506 |
QED | 0.218 |
Synth | 3.987 |
Natural Product Likeliness | 1.73 |
NR-PPAR-gamma | 0.98 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.958 |
HIA | 0.917 |
CACO-2 | -6.335 |
MDCK | 0.0000121 |
BBB | 0.053 |
PPB | 0.846601 |
VDSS | 0.354 |
FU | 0.0389878 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.187 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.084 |
CL | 5.476 |
T12 | 0.7 |
hERG | 0.027 |
Ames | 0.912 |
ROA | 0.056 |
SkinSen | 0.207 |
Carcinogencity | 0.395 |
EI | 0.043 |
Respiratory | 0.018 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.843696 |