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

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Chemoinformaics analysis of kynurenine


Physiochemical Properties
Molecular Weight 208.217 nRot 4
Heavy Atom Molecular Weight 196.121 nRig 8
Exact Molecular Weight 208.085 nRing 1
Solubility: LogS -1.842 nHRing 0
Solubility: LogP -1.853 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
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 10 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 29.3075
nHD 3 BPOL 12.6345
Medicinal Chemistry Properties
QED 0.486
Synth 2.49
Natural Product Likeliness 0.668
NR-PPAR-gamma 0.135
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.598
HIA 0.012
CACO-2 -5.915
Distribution
MDCK 0.00178704
BBB 0.537
PPB 0.211101
VDSS 0.334
Metabolism
FU 0.777012
CYP1A2-inh 0.036
CYP1A2-sub 0.032
CYP2c19-inh 0.06
CYP2c19-sub 0.055
CYP2c9-inh 0.025
CYP2c9-sub 0.199
CYP2d6-inh 0.034
CYP2d6-sub 0.242
CYP3a4-inh 0.022
CYP3a4-sub 0.075
Excretion
CL 8.468
T12 0.522
Toxicity
hERG 0.046
Ames 0.058
ROA 0.172
SkinSen 0.261
Carcinogencity 0.069
EI 0.032
Respiratory 0.36
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.877823
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A database of all the medicinal plants having PAN India presence.
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