Chemoinformaics analysis of Santarubin C
Molecular Weight | 598.56 | nRot | 6 |
Heavy Atom Molecular Weight | 572.352 | nRig | 34 |
Exact Molecular Weight | 598.148 | nRing | 6 |
Solubility: LogS | -4.126 | nHRing | 1 |
Solubility: LogP | 4.872 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 5 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 11 | No. of Arom Bond | 33 |
nHA | 11 | APOL | 81.2686 |
nHD | 6 | BPOL | 33.8954 |
QED | 0.08 |
Synth | 3.358 |
Natural Product Likeliness | 0.992 |
NR-PPAR-gamma | 0.928 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.198 |
Pgp-sub | 0.023 |
HIA | 0.791 |
CACO-2 | -5.922 |
MDCK | 0.00000895 |
BBB | 0 |
PPB | 0.886181 |
VDSS | 0.408 |
FU | 0.234667 |
CYP1A2-inh | 0.479 |
CYP1A2-sub | 0.682 |
CYP2c19-inh | 0.163 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.668 |
CYP2c9-sub | 0.566 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.299 |
CYP3a4-inh | 0.074 |
CYP3a4-sub | 0.14 |
CL | 6.785 |
T12 | 0.855 |
hERG | 0.008 |
Ames | 0.466 |
ROA | 0.131 |
SkinSen | 0.957 |
Carcinogencity | 0.034 |
EI | 0.909 |
Respiratory | 0.058 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.8705 |