Chemoinformaics analysis of RUSCIN
Molecular Weight | 869.011 | nRot | 7 |
Heavy Atom Molecular Weight | 800.467 | nRig | 49 |
Exact Molecular Weight | 868.446 | nRing | 9 |
Solubility: LogS | -2.413 | nHRing | 5 |
Solubility: LogP | 0.174 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 129 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 44 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 132.456 |
nHD | 9 | BPOL | 82.1061 |
QED | 0.15 |
Synth | 6.859 |
Natural Product Likeliness | 2.851 |
NR-PPAR-gamma | 0.133 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.009 |
HIA | 0.971 |
CACO-2 | -5.88 |
MDCK | 0.000153323 |
BBB | 0.08 |
PPB | 0.37476 |
VDSS | 0.09 |
FU | 0.210236 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.036 |
CL | 0.452 |
T12 | 0.034 |
hERG | 0.016 |
Ames | 0.122 |
ROA | 0.959 |
SkinSen | 0.002 |
Carcinogencity | 0.383 |
EI | 0.002 |
Respiratory | 0.411 |
NR-Aromatase | 0.733 |
Antiviral | Yes |
Prediction | 0.840169 |