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

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Chemoinformaics analysis of LAPPAOL-C


Physiochemical Properties
Molecular Weight 554.592 nRot 11
Heavy Atom Molecular Weight 520.32 nRig 24
Exact Molecular Weight 554.215 nRing 4
Solubility: LogS -4.173 nHRing 1
Solubility: LogP 2.366 No. of Aliphatic Rings 1
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 1
No. of Heavy Atom 40 No. of Aromatic Carbocycles 3
nHetero 10 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 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 10 No. of Arom Bond 18
nHA 10 APOL 80.791
nHD 5 BPOL 41.921
Medicinal Chemistry Properties
QED 0.223
Synth 4.116
Natural Product Likeliness 1.54
NR-PPAR-gamma 0.941
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.018
Pgp-sub 0.015
HIA 0.248
CACO-2 -5.085
Distribution
MDCK 0.00000476
BBB 0.055
PPB 0.947856
VDSS 0.603
Metabolism
FU 0.0785567
CYP1A2-inh 0.047
CYP1A2-sub 0.911
CYP2c19-inh 0.085
CYP2c19-sub 0.803
CYP2c9-inh 0.449
CYP2c9-sub 0.803
CYP2d6-inh 0.127
CYP2d6-sub 0.888
CYP3a4-inh 0.763
CYP3a4-sub 0.917
Excretion
CL 14.14
T12 0.842
Toxicity
hERG 0.095
Ames 0.051
ROA 0.086
SkinSen 0.757
Carcinogencity 0.048
EI 0.048
Respiratory 0.031
NR-Aromatase 0.713
Antiviral Prediction
Antiviral Yes
Prediction 0.863499
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A database of all the medicinal plants having PAN India presence.
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