Chemoinformaics analysis of Trypan Blue free acid
Molecular Weight | 872.894 | nRot | 9 |
Heavy Atom Molecular Weight | 844.67 | nRig | 44 |
Exact Molecular Weight | 872.055 | nRing | 6 |
Solubility: LogS | 0.964 | nHRing | 0 |
Solubility: LogP | 1.109 | No. of Aliphatic Rings | 0 |
Acid Count | 4 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 6 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 6 | No. of Arom Atom | 32 |
No. of Oxygen atom | 14 | No. of Arom Bond | 34 |
nHA | 16 | APOL | 104.878 |
nHD | 8 | BPOL | 55.8538 |
QED | 0.043 |
Synth | 3.798 |
Natural Product Likeliness | -0.247 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.95 |
HIA | 0.988 |
CACO-2 | -6.188 |
MDCK | 0.000026 |
BBB | 0 |
PPB | 1.01984 |
VDSS | 0.111 |
FU | 0.00630283 |
CYP1A2-inh | 0.565 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0.104 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.598 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0 |
CL | 1.235 |
T12 | 0.023 |
hERG | 0.003 |
Ames | 0.1 |
ROA | 0 |
SkinSen | 0.025 |
Carcinogencity | 0.041 |
EI | 0.881 |
Respiratory | 0.512 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.735867 |