Chemoinformaics analysis of Rotundioside E
Molecular Weight | 911.136 | nRot | 8 |
Heavy Atom Molecular Weight | 832.512 | nRig | 44 |
Exact Molecular Weight | 910.529 | nRing | 8 |
Solubility: LogS | -4.008 | nHRing | 3 |
Solubility: LogP | 3.357 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 142 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 145.002 |
nHD | 10 | BPOL | 88.6661 |
QED | 0.155 |
Synth | 6.415 |
Natural Product Likeliness | 2.621 |
NR-PPAR-gamma | 0.202 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.446 |
Pgp-sub | 0.428 |
HIA | 0.959 |
CACO-2 | -5.92 |
MDCK | 0.0000378 |
BBB | 0.012 |
PPB | 0.783814 |
VDSS | 0.383 |
FU | 0.0986229 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.722 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.129 |
CL | 0.644 |
T12 | 0.562 |
hERG | 0.316 |
Ames | 0.07 |
ROA | 0.152 |
SkinSen | 0.06 |
Carcinogencity | 0.021 |
EI | 0.005 |
Respiratory | 0.992 |
NR-Aromatase | 0.853 |
Antiviral | Yes |
Prediction | 0.862809 |