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

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Chemoinformaics analysis of Thiazole


Physiochemical Properties
Molecular Weight 85.131 nRot 0
Heavy Atom Molecular Weight 82.107 nRig 5
Exact Molecular Weight 84.9986 nRing 1
Solubility: LogS 0.683 nHRing 1
Solubility: LogP 0.417 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 8 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 3 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 2 APOL 11.0104
nHD 0 BPOL 6.60962
Medicinal Chemistry Properties
QED 0.46
Synth 3.836
Natural Product Likeliness -1.786
NR-PPAR-gamma 0.858
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.044
CACO-2 -4.218
Distribution
MDCK 0.000100429
BBB 0.596
PPB 0.220188
VDSS 1.216
Metabolism
FU 0.877866
CYP1A2-inh 0.884
CYP1A2-sub 0.903
CYP2c19-inh 0.306
CYP2c19-sub 0.565
CYP2c9-inh 0.064
CYP2c9-sub 0.395
CYP2d6-inh 0.852
CYP2d6-sub 0.349
CYP3a4-inh 0.1
CYP3a4-sub 0.333
Excretion
CL 6.924
T12 0.861
Toxicity
hERG 0.015
Ames 0.765
ROA 0.693
SkinSen 0.933
Carcinogencity 0.056
EI 0.996
Respiratory 0.93
NR-Aromatase 0.017
Antiviral Prediction
Antiviral No
Prediction 0.911319
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A database of all the medicinal plants having PAN India presence.
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