OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of tartrazine


Physiochemical Properties
Molecular Weight 534.371 nRot 6
Heavy Atom Molecular Weight 525.299 nRig 24
Exact Molecular Weight 533.95 nRing 3
Solubility: LogS -1.287 nHRing 1
Solubility: LogP -1.069 No. of Aliphatic Rings 1
Acid Count 3 No. of Aromatic Rings 2
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 12 APOL 122.469
nHD 0 BPOL 29.5309
Medicinal Chemistry Properties
QED 0.374
Synth 3.694
Natural Product Likeliness -0.857
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.324
Pgp-sub 0
HIA 0.272
CACO-2 -5.211
Distribution
MDCK 0.0000269
BBB 0
PPB 1.00047
VDSS 0.169
Metabolism
FU 0.008099
CYP1A2-inh 0.03
CYP1A2-sub 0.037
CYP2c19-inh 0.028
CYP2c19-sub 0.057
CYP2c9-inh 0.08
CYP2c9-sub 0.987
CYP2d6-inh 0.019
CYP2d6-sub 0.108
CYP3a4-inh 0.015
CYP3a4-sub 0.051
Excretion
CL 0.817
T12 0.087
Toxicity
hERG 0.036
Ames 0.164
ROA 0.019
SkinSen 0.47
Carcinogencity 0.081
EI 0.041
Respiratory 0.851
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.717123
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