Chemoinformaics analysis of TRIANTHENOL
Molecular Weight | 575.063 | nRot | 28 |
Heavy Atom Molecular Weight | 496.439 | nRig | 2 |
Exact Molecular Weight | 574.605 | nRing | 0 |
Solubility: LogS | -7.962 | nHRing | 0 |
Solubility: LogP | 13.655 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 119.612 |
nHD | 1 | BPOL | 78.2501 |
QED | 0.092 |
Synth | 4.363 |
Natural Product Likeliness | 1.111 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.695 |
MDCK | 0.0000047 |
BBB | 0.176 |
PPB | 0.996883 |
VDSS | 4.788 |
FU | 0.0102144 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.009 |
CYP3a4-inh | 0.178 |
CYP3a4-sub | 0.098 |
CL | 6.101 |
T12 | 0.002 |
hERG | 0.017 |
Ames | 0.003 |
ROA | 0.003 |
SkinSen | 0.959 |
Carcinogencity | 0.018 |
EI | 0.149 |
Respiratory | 0.024 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.55046 |