Chemoinformaics analysis of rubiyunnanol C
Molecular Weight | 488.709 | nRot | 2 |
Heavy Atom Molecular Weight | 440.325 | nRig | 27 |
Exact Molecular Weight | 488.35 | nRing | 5 |
Solubility: LogS | -4.423 | nHRing | 0 |
Solubility: LogP | 3.577 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.1161 |
nHD | 4 | BPOL | 49.0219 |
QED | 0.535 |
Synth | 5.293 |
Natural Product Likeliness | 2.982 |
NR-PPAR-gamma | 0.211 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.446 |
Pgp-sub | 0.009 |
HIA | 0.031 |
CACO-2 | -4.962 |
MDCK | 0.0000187 |
BBB | 0.955 |
PPB | 0.646641 |
VDSS | 1.072 |
FU | 0.1926 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.264 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.078 |
CYP2c9-sub | 0.114 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.344 |
CYP3a4-sub | 0.381 |
CL | 18.799 |
T12 | 0.06 |
hERG | 0.007 |
Ames | 0.02 |
ROA | 0.948 |
SkinSen | 0.043 |
Carcinogencity | 0.013 |
EI | 0.017 |
Respiratory | 0.785 |
NR-Aromatase | 0.837 |
Antiviral | Yes |
Prediction | 0.675981 |