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

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Chemoinformaics analysis of L-thialysine


Physiochemical Properties
Molecular Weight 164.23 nRot 5
Heavy Atom Molecular Weight 152.134 nRig 1
Exact Molecular Weight 164.062 nRing 0
Solubility: LogS -0.879 nHRing 0
Solubility: LogP -3.499 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 23.0555
nHD 3 BPOL 14.2265
Medicinal Chemistry Properties
QED 0.458
Synth 3.051
Natural Product Likeliness 0.535
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.031
HIA 0.039
CACO-2 -6.386
Distribution
MDCK 0.0000422
BBB 0.378
PPB 0.0906608
VDSS 0.7
Metabolism
FU 0.902826
CYP1A2-inh 0.008
CYP1A2-sub 0.051
CYP2c19-inh 0.024
CYP2c19-sub 0.056
CYP2c9-inh 0.014
CYP2c9-sub 0.322
CYP2d6-inh 0.003
CYP2d6-sub 0.306
CYP3a4-inh 0.009
CYP3a4-sub 0.038
Excretion
CL 5.488
T12 0.718
Toxicity
hERG 0.03
Ames 0.205
ROA 0.112
SkinSen 0.194
Carcinogencity 0.449
EI 0.086
Respiratory 0.162
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.899033
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A database of all the medicinal plants having PAN India presence.
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