Chemoinformaics analysis of N-Acetyldelectine
Molecular Weight | 614.736 | nRot | 8 |
Heavy Atom Molecular Weight | 568.368 | nRig | 32 |
Exact Molecular Weight | 614.32 | nRing | 7 |
Solubility: LogS | -4.114 | nHRing | 1 |
Solubility: LogP | 1.892 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 95.2005 |
nHD | 4 | BPOL | 57.1075 |
QED | 0.317 |
Synth | 7.014 |
Natural Product Likeliness | 2.488 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.49 |
Pgp-sub | 0.999 |
HIA | 0.907 |
CACO-2 | -5.899 |
MDCK | 0.0000492 |
BBB | 0.133 |
PPB | 0.230165 |
VDSS | 0.836 |
FU | 0.443041 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.538 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.215 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.593 |
CL | 4.017 |
T12 | 0.47 |
hERG | 0.234 |
Ames | 0.099 |
ROA | 0.038 |
SkinSen | 0.352 |
Carcinogencity | 0.098 |
EI | 0.015 |
Respiratory | 0.984 |
NR-Aromatase | 0.446 |
Antiviral | Yes |
Prediction | 0.816298 |