Chemoinformaics analysis of 2,4,6- tripheny-l1, 3, 5-tryophl
Molecular Weight | 148.205 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 148.089 | nRing | 1 |
Solubility: LogS | -3.342 | nHRing | 0 |
Solubility: LogP | 3.113 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 25.5035 |
nHD | 0 | BPOL | 12.9065 |
QED | 0.559 |
Synth | 2.047 |
Natural Product Likeliness | -0.297 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.034 |
HIA | 0.004 |
CACO-2 | -4.475 |
MDCK | 0.00002 |
BBB | 0.976 |
PPB | 0.883313 |
VDSS | 1.18 |
FU | 0.098552 |
CYP1A2-inh | 0.874 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.504 |
CYP2c19-sub | 0.808 |
CYP2c9-inh | 0.078 |
CYP2c9-sub | 0.686 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.346 |
CL | 5.406 |
T12 | 0.393 |
hERG | 0.013 |
Ames | 0.251 |
ROA | 0.024 |
SkinSen | 0.286 |
Carcinogencity | 0.225 |
EI | 0.997 |
Respiratory | 0.93 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.866744 |