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

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Chemoinformaics analysis of LAPPAOL-B


Physiochemical Properties
Molecular Weight 550.604 nRot 10
Heavy Atom Molecular Weight 516.332 nRig 28
Exact Molecular Weight 550.22 nRing 5
Solubility: LogS -4.085 nHRing 2
Solubility: LogP 3.387 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 9 No. of Arom Bond 18
nHA 9 APOL 81.659
nHD 2 BPOL 45.393
Medicinal Chemistry Properties
QED 0.359
Synth 4.007
Natural Product Likeliness 1.67
NR-PPAR-gamma 0.038
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.882
Distribution
MDCK 0.0000222
BBB 0.035
PPB 0.904362
VDSS 0.723
Metabolism
FU 0.063437
CYP1A2-inh 0.036
CYP1A2-sub 0.893
CYP2c19-inh 0.387
CYP2c19-sub 0.904
CYP2c9-inh 0.848
CYP2c9-sub 0.766
CYP2d6-inh 0.053
CYP2d6-sub 0.924
CYP3a4-inh 0.94
CYP3a4-sub 0.934
Excretion
CL 9.956
T12 0.411
Toxicity
hERG 0.162
Ames 0.08
ROA 0.558
SkinSen 0.696
Carcinogencity 0.061
EI 0.011
Respiratory 0.042
NR-Aromatase 0.602
Antiviral Prediction
Antiviral Yes
Prediction 0.880112
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A database of all the medicinal plants having PAN India presence.
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