Chemoinformaics analysis of TOONACILIN
Molecular Weight | 554.636 | nRot | 6 |
Heavy Atom Molecular Weight | 516.332 | nRig | 28 |
Exact Molecular Weight | 554.252 | nRing | 5 |
Solubility: LogS | -5.062 | nHRing | 2 |
Solubility: LogP | 3.176 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 84.3261 |
nHD | 0 | BPOL | 50.2739 |
QED | 0.219 |
Synth | 5.799 |
Natural Product Likeliness | 3.2 |
NR-PPAR-gamma | 0.359 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.741 |
CACO-2 | -5.133 |
MDCK | 0.000026 |
BBB | 0.913 |
PPB | 0.706399 |
VDSS | 1.743 |
FU | 0.327101 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.078 |
CYP2c19-sub | 0.479 |
CYP2c9-inh | 0.462 |
CYP2c9-sub | 0.028 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.819 |
CYP3a4-sub | 0.76 |
CL | 10.17 |
T12 | 0.038 |
hERG | 0.15 |
Ames | 0.01 |
ROA | 0.993 |
SkinSen | 0.044 |
Carcinogencity | 0.391 |
EI | 0.01 |
Respiratory | 0.979 |
NR-Aromatase | 0.136 |
Antiviral | Yes |
Prediction | 0.820204 |