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

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Chemoinformaics analysis of alliin zwitterion


Physiochemical Properties
Molecular Weight 177.225 nRot 5
Heavy Atom Molecular Weight 166.137 nRig 2
Exact Molecular Weight 177.046 nRing 0
Solubility: LogS -0.32 nHRing 0
Solubility: LogP -2.698 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 23.7607
nHD 1 BPOL 16.1893
Medicinal Chemistry Properties
QED 0.389
Synth 5.794
Natural Product Likeliness 0.312
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.073
HIA 0.035
CACO-2 -5.296
Distribution
MDCK 0.000388064
BBB 0.311
PPB 0.204995
VDSS 0.449
Metabolism
FU 0.773238
CYP1A2-inh 0.004
CYP1A2-sub 0.059
CYP2c19-inh 0.021
CYP2c19-sub 0.062
CYP2c9-inh 0.026
CYP2c9-sub 0.699
CYP2d6-inh 0.005
CYP2d6-sub 0.16
CYP3a4-inh 0.007
CYP3a4-sub 0.029
Excretion
CL 2.327
T12 0.901
Toxicity
hERG 0.015
Ames 0.135
ROA 0.207
SkinSen 0.409
Carcinogencity 0.448
EI 0.132
Respiratory 0.865
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.919566
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A database of all the medicinal plants having PAN India presence.
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