Chemoinformaics analysis of tyloindicine I
Molecular Weight | 409.482 | nRot | 6 |
Heavy Atom Molecular Weight | 382.266 | nRig | 22 |
Exact Molecular Weight | 409.189 | nRing | 4 |
Solubility: LogS | -4.248 | nHRing | 2 |
Solubility: LogP | 3.412 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
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 | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 63.1934 |
nHD | 1 | BPOL | 35.7406 |
QED | 0.766 |
Synth | 3.385 |
Natural Product Likeliness | 1.092 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.967 |
Pgp-sub | 0.998 |
HIA | 0.044 |
CACO-2 | -5.167 |
MDCK | 0.0000134 |
BBB | 0.168 |
PPB | 0.889463 |
VDSS | 1.275 |
FU | 0.118977 |
CYP1A2-inh | 0.576 |
CYP1A2-sub | 0.931 |
CYP2c19-inh | 0.44 |
CYP2c19-sub | 0.7 |
CYP2c9-inh | 0.466 |
CYP2c9-sub | 0.764 |
CYP2d6-inh | 0.514 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.919 |
CYP3a4-sub | 0.885 |
CL | 9.197 |
T12 | 0.912 |
hERG | 0.737 |
Ames | 0.123 |
ROA | 0.884 |
SkinSen | 0.934 |
Carcinogencity | 0.418 |
EI | 0.01 |
Respiratory | 0.95 |
NR-Aromatase | 0.364 |
Antiviral | Yes |
Prediction | 0.753655 |