Chemoinformaics analysis of citrusoside C
Molecular Weight | 652.646 | nRot | 13 |
Heavy Atom Molecular Weight | 612.326 | nRig | 24 |
Exact Molecular Weight | 652.237 | nRing | 4 |
Solubility: LogS | -2.855 | nHRing | 3 |
Solubility: LogP | 1.719 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 15 | No. of Arom Bond | 15 |
nHA | 15 | APOL | 90.4717 |
nHD | 5 | BPOL | 54.8843 |
QED | 0.128 |
Synth | 4.927 |
Natural Product Likeliness | 1.601 |
NR-PPAR-gamma | 0.827 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.992 |
HIA | 0.777 |
CACO-2 | -5.573 |
MDCK | 0.000142534 |
BBB | 0.146 |
PPB | 0.664682 |
VDSS | 0.462 |
FU | 0.164312 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.159 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.143 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.262 |
CL | 2.815 |
T12 | 0.363 |
hERG | 0.151 |
Ames | 0.063 |
ROA | 0.398 |
SkinSen | 0.012 |
Carcinogencity | 0.431 |
EI | 0.005 |
Respiratory | 0.002 |
NR-Aromatase | 0.451 |
Antiviral | Yes |
Prediction | 0.726548 |