Chemoinformaics analysis of ADONITOXOL
Molecular Weight | 552.661 | nRot | 4 |
Heavy Atom Molecular Weight | 508.309 | nRig | 31 |
Exact Molecular Weight | 552.293 | nRing | 6 |
Solubility: LogS | -2.674 | nHRing | 2 |
Solubility: LogP | 0.336 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 85.7889 |
nHD | 6 | BPOL | 50.2171 |
QED | 0.271 |
Synth | 5.498 |
Natural Product Likeliness | 2.799 |
NR-PPAR-gamma | 0.2 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.128 |
HIA | 0.968 |
CACO-2 | -5.992 |
MDCK | 0.0000729 |
BBB | 0.119 |
PPB | 0.891697 |
VDSS | 0.743 |
FU | 0.127761 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.356 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.443 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.233 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.18 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.078 |
CL | 5.204 |
T12 | 0.122 |
hERG | 0.084 |
Ames | 0.059 |
ROA | 0.98 |
SkinSen | 0.026 |
Carcinogencity | 0.132 |
EI | 0.004 |
Respiratory | 0.745 |
NR-Aromatase | 0.866 |
Antiviral | Yes |
Prediction | 0.682025 |