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

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Chemoinformaics analysis of Liriodendronine


Physiochemical Properties
Molecular Weight 263.252 nRot 0
Heavy Atom Molecular Weight 254.18 nRig 22
Exact Molecular Weight 263.058 nRing 4
Solubility: LogS -4.936 nHRing 1
Solubility: LogP 2.781 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 3
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 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 17
No. of Oxygen atom 3 No. of Arom Bond 20
nHA 3 APOL 36.2271
nHD 2 BPOL 11.3349
Medicinal Chemistry Properties
QED 0.378
Synth 2.72
Natural Product Likeliness 0.628
NR-PPAR-gamma 0.935
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.003
HIA 0.833
CACO-2 -5.009
Distribution
MDCK 0.00000697
BBB 0.193
PPB 0.854043
VDSS 0.839
Metabolism
FU 0.0998288
CYP1A2-inh 0.975
CYP1A2-sub 0.265
CYP2c19-inh 0.337
CYP2c19-sub 0.064
CYP2c9-inh 0.395
CYP2c9-sub 0.67
CYP2d6-inh 0.697
CYP2d6-sub 0.238
CYP3a4-inh 0.337
CYP3a4-sub 0.061
Excretion
CL 1.581
T12 0.449
Toxicity
hERG 0.011
Ames 0.726
ROA 0.12
SkinSen 0.957
Carcinogencity 0.8
EI 0.948
Respiratory 0.928
NR-Aromatase 0.926
Antiviral Prediction
Antiviral Yes
Prediction 0.528727
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A database of all the medicinal plants having PAN India presence.
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