Chemoinformaics analysis of citrusoside A
Molecular Weight | 400.512 | nRot | 10 |
Heavy Atom Molecular Weight | 364.224 | nRig | 9 |
Exact Molecular Weight | 400.246 | nRing | 1 |
Solubility: LogS | -3.25 | nHRing | 1 |
Solubility: LogP | 3.441 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 64.6885 |
nHD | 3 | BPOL | 42.1915 |
QED | 0.381 |
Synth | 4.34 |
Natural Product Likeliness | 2.427 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.613 |
HIA | 0.464 |
CACO-2 | -4.748 |
MDCK | 0.000181239 |
BBB | 0.204 |
PPB | 0.869456 |
VDSS | 1.044 |
FU | 0.0910796 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.616 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.312 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.138 |
CL | 5.257 |
T12 | 0.377 |
hERG | 0.005 |
Ames | 0.318 |
ROA | 0.03 |
SkinSen | 0.084 |
Carcinogencity | 0.245 |
EI | 0.01 |
Respiratory | 0.028 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.870635 |