Chemoinformaics analysis of Sibiricol
Molecular Weight | 260.289 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 13 |
Exact Molecular Weight | 260.105 | nRing | 2 |
Solubility: LogS | -3.37 | nHRing | 1 |
Solubility: LogP | 3.285 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 38.9267 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.68 |
Synth | 2.595 |
Natural Product Likeliness | 1.844 |
NR-PPAR-gamma | 0.324 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.048 |
HIA | 0.023 |
CACO-2 | -4.695 |
MDCK | 0.0000158 |
BBB | 0.035 |
PPB | 0.843748 |
VDSS | 0.948 |
FU | 0.125088 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.908 |
CYP2c19-inh | 0.847 |
CYP2c19-sub | 0.156 |
CYP2c9-inh | 0.556 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.752 |
CYP2d6-sub | 0.709 |
CYP3a4-inh | 0.449 |
CYP3a4-sub | 0.193 |
CL | 14.382 |
T12 | 0.706 |
hERG | 0.01 |
Ames | 0.124 |
ROA | 0.161 |
SkinSen | 0.404 |
Carcinogencity | 0.737 |
EI | 0.202 |
Respiratory | 0.828 |
NR-Aromatase | 0.685 |
Antiviral | Yes |
Prediction | 0.710442 |