Chemoinformaics analysis of TERNATIN A2
Molecular Weight | 1800.57 | nRot | 31 |
Heavy Atom Molecular Weight | 1708.84 | nRig | 79 |
Exact Molecular Weight | 1799.48 | nRing | 12 |
Solubility: LogS | -1.738 | nHRing | 7 |
Solubility: LogP | -0.95 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 6 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 218 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 127 | No. of Aromatic Carbocycles | 5 |
nHetero | 46 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 91 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 81 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 34 |
No. of Oxygen atom | 46 | No. of Arom Bond | 35 |
nHA | 44 | APOL | 232.84 |
nHD | 24 | BPOL | 125.144 |
QED | 0.006 |
Synth | 6.4 |
Natural Product Likeliness | 0.701 |
NR-PPAR-gamma | 0.989 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -7.072 |
MDCK | 0.000846348 |
BBB | 0.374 |
PPB | 0.727838 |
VDSS | 0.083 |
FU | 0.226943 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.265 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0 |
CL | -0.454 |
T12 | 0.148 |
hERG | 0.006 |
Ames | 0.073 |
ROA | 0.01 |
SkinSen | 0.001 |
Carcinogencity | 0.302 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.221 |
Antiviral | Yes |
Prediction | 0.814 |