Chemoinformaics analysis of Cistanoside E
Molecular Weight | 476.475 | nRot | 8 |
Heavy Atom Molecular Weight | 444.219 | nRig | 18 |
Exact Molecular Weight | 476.189 | nRing | 3 |
Solubility: LogS | -1.542 | nHRing | 2 |
Solubility: LogP | -0.672 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 66.0314 |
nHD | 7 | BPOL | 40.7826 |
QED | 0.211 |
Synth | 4.328 |
Natural Product Likeliness | 2.026 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.992 |
HIA | 0.955 |
CACO-2 | -6.344 |
MDCK | 0.0000701 |
BBB | 0.147 |
PPB | 0.455062 |
VDSS | 0.361 |
FU | 0.386577 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.189 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.011 |
CL | 1.08 |
T12 | 0.729 |
hERG | 0.198 |
Ames | 0.245 |
ROA | 0.035 |
SkinSen | 0.877 |
Carcinogencity | 0.046 |
EI | 0.062 |
Respiratory | 0.068 |
NR-Aromatase | 0.367 |
Antiviral | Yes |
Prediction | 0.814777 |