Chemoinformaics analysis of CRETICOSIDE E
Molecular Weight | 482.614 | nRot | 3 |
Heavy Atom Molecular Weight | 440.278 | nRig | 26 |
Exact Molecular Weight | 482.288 | nRing | 5 |
Solubility: LogS | -2.708 | nHRing | 1 |
Solubility: LogP | 0.666 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 77.8413 |
nHD | 6 | BPOL | 45.6067 |
QED | 0.255 |
Synth | 6.397 |
Natural Product Likeliness | 3.163 |
NR-PPAR-gamma | 0.061 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.034 |
HIA | 0.9 |
CACO-2 | -5.161 |
MDCK | 0.00024493 |
BBB | 0.132 |
PPB | 0.512371 |
VDSS | 1.147 |
FU | 0.464671 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.585 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.149 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.145 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.048 |
CL | 1.419 |
T12 | 0.094 |
hERG | 0.01 |
Ames | 0.286 |
ROA | 0.575 |
SkinSen | 0.016 |
Carcinogencity | 0.095 |
EI | 0.005 |
Respiratory | 0.919 |
NR-Aromatase | 0.498 |
Antiviral | Yes |
Prediction | 0.823476 |