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

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Chemoinformaics analysis of THIAMIN-PYROPHOSPHATE


Physiochemical Properties
Molecular Weight 424.312 nRot 8
Heavy Atom Molecular Weight 406.168 nRig 16
Exact Molecular Weight 424.037 nRing 2
Solubility: LogS -1.367 nHRing 2
Solubility: LogP -2.816 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 11
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 9 APOL 52.2163
nHD 3 BPOL 45.6937
Medicinal Chemistry Properties
QED 0.453
Synth 5.169
Natural Product Likeliness -0.3
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.083
HIA 0.972
CACO-2 -5.991
Distribution
MDCK 0.0000255
BBB 0.578
PPB 0.316934
VDSS 0.969
Metabolism
FU 0.653941
CYP1A2-inh 0.003
CYP1A2-sub 0.875
CYP2c19-inh 0.143
CYP2c19-sub 0.034
CYP2c9-inh 0.014
CYP2c9-sub 0.184
CYP2d6-inh 0.168
CYP2d6-sub 0.124
CYP3a4-inh 0.002
CYP3a4-sub 0.085
Excretion
CL 1.496
T12 0.83
Toxicity
hERG 0.029
Ames 0.054
ROA 0.007
SkinSen 0.577
Carcinogencity 0.889
EI 0.045
Respiratory 0.695
NR-Aromatase 0.001
Antiviral Prediction
Antiviral No
Prediction 0.566843
OSADHI

A database of all the medicinal plants having PAN India presence.
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