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

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Chemoinformaics analysis of usnic acid


Physiochemical Properties
Molecular Weight 344.319 nRot 2
Heavy Atom Molecular Weight 328.191 nRig 19
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -2.934 nHRing 1
Solubility: LogP 2.331 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 46.3427
nHD 2 BPOL 21.2593
Medicinal Chemistry Properties
QED 0.616
Synth 4.248
Natural Product Likeliness 1.804
NR-PPAR-gamma 0.457
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.02
Pgp-sub 0.994
HIA 0.033
CACO-2 -4.859
Distribution
MDCK 0.0000222
BBB 0.028
PPB 0.943519
VDSS 0.412
Metabolism
FU 0.0303272
CYP1A2-inh 0.028
CYP1A2-sub 0.798
CYP2c19-inh 0.029
CYP2c19-sub 0.868
CYP2c9-inh 0.094
CYP2c9-sub 0.94
CYP2d6-inh 0.007
CYP2d6-sub 0.117
CYP3a4-inh 0.301
CYP3a4-sub 0.881
Excretion
CL 8.598
T12 0.455
Toxicity
hERG 0.007
Ames 0.009
ROA 0.65
SkinSen 0.309
Carcinogencity 0.656
EI 0.885
Respiratory 0.697
NR-Aromatase 0.102
Antiviral Prediction
Antiviral Yes
Prediction 0.740956
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A database of all the medicinal plants having PAN India presence.
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