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Chemoinformaics analysis of Trypan Blue free acid


Physiochemical Properties
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
Medicinal Chemistry Properties
QED 0.043
Synth 3.798
Natural Product Likeliness -0.247
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.95
HIA 0.988
CACO-2 -6.188
Distribution
MDCK 0.000026
BBB 0
PPB 1.01984
VDSS 0.111
Metabolism
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
Excretion
CL 1.235
T12 0.023
Toxicity
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 Prediction
Antiviral Yes
Prediction 0.735867
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