Chemoinformaics analysis of rubiarbonol G
Molecular Weight | 516.763 | nRot | 3 |
Heavy Atom Molecular Weight | 464.347 | nRig | 26 |
Exact Molecular Weight | 516.381 | nRing | 5 |
Solubility: LogS | -4.24 | nHRing | 0 |
Solubility: LogP | 4.742 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 92.1232 |
nHD | 3 | BPOL | 54.7708 |
QED | 0.34 |
Synth | 5.319 |
Natural Product Likeliness | 3.435 |
NR-PPAR-gamma | 0.18 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.644 |
Pgp-sub | 0.002 |
HIA | 0.065 |
CACO-2 | -4.853 |
MDCK | 0.0000193 |
BBB | 0.758 |
PPB | 0.930005 |
VDSS | 1.173 |
FU | 0.0437049 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.134 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.275 |
CYP3a4-sub | 0.643 |
CL | 11.218 |
T12 | 0.022 |
hERG | 0.004 |
Ames | 0.02 |
ROA | 0.827 |
SkinSen | 0.02 |
Carcinogencity | 0.043 |
EI | 0.019 |
Respiratory | 0.884 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.565531 |