Chemoinformaics analysis of TRIJUGIN A
Molecular Weight | 394.508 | nRot | 4 |
Heavy Atom Molecular Weight | 360.236 | nRig | 15 |
Exact Molecular Weight | 394.236 | nRing | 2 |
Solubility: LogS | -3.434 | nHRing | 1 |
Solubility: LogP | 3.237 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 64.223 |
nHD | 1 | BPOL | 41.053 |
QED | 0.341 |
Synth | 5.132 |
Natural Product Likeliness | 3.14 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.946 |
Pgp-sub | 0.015 |
HIA | 0.606 |
CACO-2 | -4.593 |
MDCK | 0.0000179 |
BBB | 0.356 |
PPB | 0.88041 |
VDSS | 2.073 |
FU | 0.0752752 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.778 |
CYP2c9-inh | 0.286 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.619 |
CYP3a4-sub | 0.362 |
CL | 9.996 |
T12 | 0.161 |
hERG | 0.02 |
Ames | 0.027 |
ROA | 0.329 |
SkinSen | 0.109 |
Carcinogencity | 0.085 |
EI | 0.013 |
Respiratory | 0.57 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.827284 |