Chemoinformaics analysis of Toroko base II
Molecular Weight | 451.604 | nRot | 6 |
Heavy Atom Molecular Weight | 410.276 | nRig | 24 |
Exact Molecular Weight | 451.293 | nRing | 6 |
Solubility: LogS | -3.717 | nHRing | 1 |
Solubility: LogP | 1.376 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 75.0005 |
nHD | 2 | BPOL | 49.7855 |
QED | 0.627 |
Synth | 7.093 |
Natural Product Likeliness | 3.761 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.137 |
Pgp-sub | 0.996 |
HIA | 0.406 |
CACO-2 | -5.387 |
MDCK | 0.0000548 |
BBB | 0.089 |
PPB | 0.208043 |
VDSS | 0.946 |
FU | 0.56082 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.987 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.82 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.302 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.496 |
CL | 6.025 |
T12 | 0.455 |
hERG | 0.238 |
Ames | 0.111 |
ROA | 0.471 |
SkinSen | 0.729 |
Carcinogencity | 0.03 |
EI | 0.01 |
Respiratory | 0.984 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.806683 |