Chemoinformaics analysis of Calenduloside E
Molecular Weight | 632.835 | nRot | 4 |
Heavy Atom Molecular Weight | 576.387 | nRig | 34 |
Exact Molecular Weight | 632.392 | nRing | 6 |
Solubility: LogS | -3.623 | nHRing | 1 |
Solubility: LogP | 5.236 | No. of Aliphatic Rings | 6 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 104.678 |
nHD | 5 | BPOL | 61.3876 |
QED | 0.209 |
Synth | 5.219 |
Natural Product Likeliness | 2.987 |
NR-PPAR-gamma | 0.75 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.061 |
CACO-2 | -5.918 |
MDCK | 0.00000798 |
BBB | 0.095 |
PPB | 0.91229 |
VDSS | 0.469 |
FU | 0.0806802 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.409 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.522 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.271 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.028 |
CL | 0.876 |
T12 | 0.336 |
hERG | 0.005 |
Ames | 0.029 |
ROA | 0.14 |
SkinSen | 0.037 |
Carcinogencity | 0.099 |
EI | 0.025 |
Respiratory | 0.969 |
NR-Aromatase | 0.701 |
Antiviral | Yes |
Prediction | 0.791758 |