Chemoinformaics analysis of Transconitine A
Molecular Weight | 567.723 | nRot | 8 |
Heavy Atom Molecular Weight | 522.363 | nRig | 32 |
Exact Molecular Weight | 567.32 | nRing | 7 |
Solubility: LogS | -4.658 | nHRing | 1 |
Solubility: LogP | 2.808 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 91.8297 |
nHD | 0 | BPOL | 57.2703 |
QED | 0.437 |
Synth | 6.954 |
Natural Product Likeliness | 2.91 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.003 |
HIA | 0.042 |
CACO-2 | -5.081 |
MDCK | 0.0000487 |
BBB | 0.689 |
PPB | 0.317396 |
VDSS | 1.759 |
FU | 0.231576 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.137 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.646 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.754 |
CYP3a4-sub | 0.555 |
CL | 13.991 |
T12 | 0.016 |
hERG | 0.708 |
Ames | 0.04 |
ROA | 0.37 |
SkinSen | 0.012 |
Carcinogencity | 0.018 |
EI | 0.005 |
Respiratory | 0.972 |
NR-Aromatase | 0.092 |
Antiviral | Yes |
Prediction | 0.828995 |