Chemoinformaics analysis of Taccalin
Molecular Weight | 403.363 | nRot | 3 |
Heavy Atom Molecular Weight | 384.211 | nRig | 23 |
Exact Molecular Weight | 403.102 | nRing | 4 |
Solubility: LogS | -3.787 | nHRing | 2 |
Solubility: LogP | 1.364 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 9 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 53.2871 |
nHD | 6 | BPOL | 24.2689 |
QED | 0.356 |
Synth | 4.079 |
Natural Product Likeliness | 1.867 |
NR-PPAR-gamma | 0.929 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.858 |
HIA | 0.575 |
CACO-2 | -6.126 |
MDCK | 0.00000488 |
BBB | 0.06 |
PPB | 0.935226 |
VDSS | 0.976 |
FU | 0.104029 |
CYP1A2-inh | 0.141 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.426 |
CYP2d6-inh | 0.131 |
CYP2d6-sub | 0.232 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.028 |
CL | 8.011 |
T12 | 0.724 |
hERG | 0.013 |
Ames | 0.718 |
ROA | 0.12 |
SkinSen | 0.134 |
Carcinogencity | 0.469 |
EI | 0.147 |
Respiratory | 0.043 |
NR-Aromatase | 0.95 |
Antiviral | Yes |
Prediction | 0.884868 |