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

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Chemoinformaics analysis of Ligustaloside A


Physiochemical Properties
Molecular Weight 554.545 nRot 11
Heavy Atom Molecular Weight 520.273 nRig 21
Exact Molecular Weight 554.2 nRing 3
Solubility: LogS -1.754 nHRing 1
Solubility: LogP -0.331 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 13 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 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 76.517
nHD 6 BPOL 43.657
Medicinal Chemistry Properties
QED 0.111
Synth 4.768
Natural Product Likeliness 2.071
NR-PPAR-gamma 0.059
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0.956
HIA 0.977
CACO-2 -6.241
Distribution
MDCK 0.000051
BBB 0.565
PPB 0.569975
VDSS 0.453
Metabolism
FU 0.450512
CYP1A2-inh 0.022
CYP1A2-sub 0.053
CYP2c19-inh 0.027
CYP2c19-sub 0.061
CYP2c9-inh 0.007
CYP2c9-sub 0.219
CYP2d6-inh 0.011
CYP2d6-sub 0.109
CYP3a4-inh 0.122
CYP3a4-sub 0.161
Excretion
CL 7.756
T12 0.94
Toxicity
hERG 0.129
Ames 0.09
ROA 0.013
SkinSen 0.881
Carcinogencity 0.272
EI 0.022
Respiratory 0.19
NR-Aromatase 0.362
Antiviral Prediction
Antiviral Yes
Prediction 0.798716
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