Chemoinformaics analysis of Goshonoside F3
Molecular Weight | 644.755 | nRot | 10 |
Heavy Atom Molecular Weight | 592.339 | nRig | 26 |
Exact Molecular Weight | 644.341 | nRing | 4 |
Solubility: LogS | -2.129 | nHRing | 2 |
Solubility: LogP | -0.561 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 98.5392 |
nHD | 8 | BPOL | 59.9788 |
QED | 0.113 |
Synth | 5.337 |
Natural Product Likeliness | 2.306 |
NR-PPAR-gamma | 0.079 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.19 |
HIA | 0.983 |
CACO-2 | -6.118 |
MDCK | 0.000358604 |
BBB | 0.224 |
PPB | 0.655211 |
VDSS | 0.469 |
FU | 0.298682 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.103 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.02 |
CL | 1.097 |
T12 | 0.237 |
hERG | 0.008 |
Ames | 0.126 |
ROA | 0.14 |
SkinSen | 0.005 |
Carcinogencity | 0.024 |
EI | 0.003 |
Respiratory | 0.012 |
NR-Aromatase | 0.712 |
Antiviral | Yes |
Prediction | 0.732205 |