Chemoinformaics analysis of TERNATIN A1
Molecular Weight | 2108.86 | nRot | 37 |
Heavy Atom Molecular Weight | 2001 | nRig | 93 |
Exact Molecular Weight | 2107.57 | nRing | 14 |
Solubility: LogS | -1.427 | nHRing | 8 |
Solubility: LogP | -0.635 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 7 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 256 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 149 | No. of Aromatic Carbocycles | 6 |
nHetero | 53 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 107 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 96 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 40 |
No. of Oxygen atom | 53 | No. of Arom Bond | 41 |
nHA | 51 | APOL | 274.173 |
nHD | 27 | BPOL | 147.271 |
QED | 0.006 |
Synth | 8.064 |
Natural Product Likeliness | 0.598 |
NR-PPAR-gamma | 0.993 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -7.15 |
MDCK | 0.00114468 |
BBB | 0.327 |
PPB | 0.813852 |
VDSS | -0.245 |
FU | 0.217088 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.033 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.341 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | -1.128 |
T12 | 0.066 |
hERG | 0.002 |
Ames | 0.055 |
ROA | 0.012 |
SkinSen | 0.001 |
Carcinogencity | 0.317 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.202 |
Antiviral | Yes |
Prediction | 0.821 |