Chemoinformaics analysis of Anemarsaponin F
Molecular Weight | 1051.18 | nRot | 11 |
Heavy Atom Molecular Weight | 968.527 | nRig | 54 |
Exact Molecular Weight | 1050.52 | nRing | 10 |
Solubility: LogS | -2.689 | nHRing | 6 |
Solubility: LogP | -0.487 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 155 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 50 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 156.623 |
nHD | 13 | BPOL | 99.623 |
QED | 0.09 |
Synth | 7.24 |
Natural Product Likeliness | 2.113 |
NR-PPAR-gamma | 0.017 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.993 |
HIA | 0.999 |
CACO-2 | -6.416 |
MDCK | 0.000443895 |
BBB | 0.086 |
PPB | 0.434919 |
VDSS | -0.209 |
FU | 0.172027 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.035 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.002 |
CL | 0.482 |
T12 | 0.794 |
hERG | 0.949 |
Ames | 0.085 |
ROA | 0.097 |
SkinSen | 0.96 |
Carcinogencity | 0.142 |
EI | 0.008 |
Respiratory | 0.984 |
NR-Aromatase | 0.663 |
Antiviral | Yes |
Prediction | 0.84664 |