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

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Chemoinformaics analysis of Liriodenine


Physiochemical Properties
Molecular Weight 275.263 nRot 0
Heavy Atom Molecular Weight 266.191 nRig 25
Exact Molecular Weight 275.058 nRing 5
Solubility: LogS -6.373 nHRing 2
Solubility: LogP 3.606 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 4 APOL 37.8971
nHD 0 BPOL 14.5089
Medicinal Chemistry Properties
QED 0.494
Synth 2.527
Natural Product Likeliness 1.106
NR-PPAR-gamma 0.239
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.198
Pgp-sub 0
HIA 0.003
CACO-2 -4.863
Distribution
MDCK 0.000019
BBB 0.294
PPB 0.979839
VDSS 0.853
Metabolism
FU 0.0158184
CYP1A2-inh 0.976
CYP1A2-sub 0.169
CYP2c19-inh 0.879
CYP2c19-sub 0.099
CYP2c9-inh 0.628
CYP2c9-sub 0.879
CYP2d6-inh 0.74
CYP2d6-sub 0.821
CYP3a4-inh 0.82
CYP3a4-sub 0.135
Excretion
CL 11.173
T12 0.121
Toxicity
hERG 0.043
Ames 0.92
ROA 0.053
SkinSen 0.131
Carcinogencity 0.946
EI 0.651
Respiratory 0.878
NR-Aromatase 0.639
Antiviral Prediction
Antiviral Yes
Prediction 0.807367
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A database of all the medicinal plants having PAN India presence.
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