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

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Chemoinformaics analysis of Lycocernuine


Physiochemical Properties
Molecular Weight 278.396 nRot 0
Heavy Atom Molecular Weight 252.188 nRig 21
Exact Molecular Weight 278.199 nRing 4
Solubility: LogS -1.377 nHRing 4
Solubility: LogP 0.924 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 4
No. of Carbon atom 16 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 47.8606
nHD 1 BPOL 30.3714
Medicinal Chemistry Properties
QED 0.734
Synth 4.476
Natural Product Likeliness 1.657
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.999
HIA 0.024
CACO-2 -4.892
Distribution
MDCK 0.0000245
BBB 0.238
PPB 0.607568
VDSS 1.241
Metabolism
FU 0.504488
CYP1A2-inh 0.007
CYP1A2-sub 0.056
CYP2c19-inh 0.027
CYP2c19-sub 0.083
CYP2c9-inh 0.007
CYP2c9-sub 0.645
CYP2d6-inh 0.011
CYP2d6-sub 0.186
CYP3a4-inh 0.015
CYP3a4-sub 0.678
Excretion
CL 6.628
T12 0.384
Toxicity
hERG 0.029
Ames 0.013
ROA 0.004
SkinSen 0.954
Carcinogencity 0.18
EI 0.256
Respiratory 0.947
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.777549
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A database of all the medicinal plants having PAN India presence.
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