Chemoinformaics analysis of tyloindicine C
Molecular Weight | 379.456 | nRot | 2 |
Heavy Atom Molecular Weight | 354.256 | nRig | 25 |
Exact Molecular Weight | 379.178 | nRing | 5 |
Solubility: LogS | -3.605 | nHRing | 2 |
Solubility: LogP | 4.113 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 59.3878 |
nHD | 2 | BPOL | 30.2622 |
QED | 0.642 |
Synth | 3.603 |
Natural Product Likeliness | 1.221 |
NR-PPAR-gamma | 0.906 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.729 |
Pgp-sub | 0.834 |
HIA | 0.011 |
CACO-2 | -5.141 |
MDCK | 0.000016 |
BBB | 0.241 |
PPB | 0.863985 |
VDSS | 1.198 |
FU | 0.0978778 |
CYP1A2-inh | 0.776 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.791 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.616 |
CYP2d6-inh | 0.878 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.777 |
CL | 13.205 |
T12 | 0.418 |
hERG | 0.216 |
Ames | 0.675 |
ROA | 0.74 |
SkinSen | 0.942 |
Carcinogencity | 0.411 |
EI | 0.047 |
Respiratory | 0.952 |
NR-Aromatase | 0.583 |
Antiviral | Yes |
Prediction | 0.595691 |