Chemoinformaics analysis of Tellimagradin I
Molecular Weight | 786.56 | nRot | 7 |
Heavy Atom Molecular Weight | 760.352 | nRig | 27 |
Exact Molecular Weight | 786.092 | nRing | 5 |
Solubility: LogS | -5.822 | nHRing | 1 |
Solubility: LogP | 6.493 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 4 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 22 | No. of Arom Bond | 24 |
nHA | 22 | APOL | 91.7606 |
nHD | 13 | BPOL | 37.3674 |
QED | 0.326 |
Synth | 4.746 |
Natural Product Likeliness | 3.092 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.832 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.964 |
MDCK | 0.0000153 |
BBB | 0.669 |
PPB | 0.983399 |
VDSS | 1.064 |
FU | 0.0192952 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.53 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.966 |
CYP2c9-inh | 0.136 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.592 |
CYP3a4-inh | 0.411 |
CYP3a4-sub | 0.807 |
CL | 16.431 |
T12 | 0.01 |
hERG | 0.004 |
Ames | 0.014 |
ROA | 0.257 |
SkinSen | 0.012 |
Carcinogencity | 0.026 |
EI | 0.062 |
Respiratory | 0.968 |
NR-Aromatase | 0.743 |
Antiviral | Yes |
Prediction | 0.798355 |