Chemoinformaics analysis of RABDOSIIN
Molecular Weight | 718.62 | nRot | 11 |
Heavy Atom Molecular Weight | 688.38 | nRig | 32 |
Exact Molecular Weight | 718.153 | nRing | 5 |
Solubility: LogS | -5.458 | nHRing | 0 |
Solubility: LogP | 1.696 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 4 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 16 | No. of Arom Bond | 24 |
nHA | 14 | APOL | 92.9558 |
nHD | 10 | BPOL | 37.0402 |
QED | 0.05 |
Synth | 4.399 |
Natural Product Likeliness | 0.592 |
NR-PPAR-gamma | 0.517 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -6.981 |
MDCK | 0.00000313 |
BBB | 0.016 |
PPB | 0.901726 |
VDSS | 0.264 |
FU | 0.0842258 |
CYP1A2-inh | 0.368 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.022 |
CYP2c9-inh | 0.464 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.002 |
CL | 10.481 |
T12 | 0.958 |
hERG | 0.013 |
Ames | 0.072 |
ROA | 0.031 |
SkinSen | 0.96 |
Carcinogencity | 0.043 |
EI | 0.904 |
Respiratory | 0.01 |
NR-Aromatase | 0.343 |
Antiviral | Yes |
Prediction | 0.914754 |