Chemoinformaics analysis of Rotundioside F
Molecular Weight | 911.136 | nRot | 7 |
Heavy Atom Molecular Weight | 832.512 | nRig | 47 |
Exact Molecular Weight | 910.529 | nRing | 9 |
Solubility: LogS | -4.502 | nHRing | 4 |
Solubility: LogP | 3.65 | No. of Aliphatic Rings | 9 |
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 | 4 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 48 | No. of Saturated Rings | 8 |
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 | 9 | BPOL | 90.4021 |
QED | 0.13 |
Synth | 7.591 |
Natural Product Likeliness | 2.656 |
NR-PPAR-gamma | 0.483 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.193 |
Pgp-sub | 0.975 |
HIA | 0.906 |
CACO-2 | -5.995 |
MDCK | 0.0000633 |
BBB | 0.005 |
PPB | 0.71482 |
VDSS | 0.288 |
FU | 0.109823 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.794 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.481 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.006 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.052 |
CL | 0.558 |
T12 | 0.642 |
hERG | 0.139 |
Ames | 0.06 |
ROA | 0.145 |
SkinSen | 0.044 |
Carcinogencity | 0.026 |
EI | 0.008 |
Respiratory | 0.987 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.862809 |