Chemoinformaics analysis of tyloindicine D
Molecular Weight | 409.482 | nRot | 4 |
Heavy Atom Molecular Weight | 382.266 | nRig | 25 |
Exact Molecular Weight | 409.189 | nRing | 5 |
Solubility: LogS | -2.05 | nHRing | 2 |
Solubility: LogP | 3.699 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 3 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 63.1934 |
nHD | 1 | BPOL | 35.7406 |
QED | 0.651 |
Synth | 3.781 |
Natural Product Likeliness | 1.02 |
NR-PPAR-gamma | 0.054 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.824 |
Pgp-sub | 0.993 |
HIA | 0.005 |
CACO-2 | -4.808 |
MDCK | 0.0000307 |
BBB | 0.85 |
PPB | 0.901504 |
VDSS | 0.623 |
FU | 0.0633135 |
CYP1A2-inh | 0.331 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.802 |
CYP2d6-inh | 0.84 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.924 |
CL | 10.222 |
T12 | 0.374 |
hERG | 0.417 |
Ames | 0.682 |
ROA | 0.472 |
SkinSen | 0.885 |
Carcinogencity | 0.353 |
EI | 0.012 |
Respiratory | 0.956 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.777664 |