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

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Chemoinformaics analysis of Agrimonolide


Physiochemical Properties
Molecular Weight 314.337 nRot 4
Heavy Atom Molecular Weight 296.193 nRig 18
Exact Molecular Weight 314.115 nRing 3
Solubility: LogS -3.797 nHRing 1
Solubility: LogP 3.86 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 46.0723
nHD 2 BPOL 22.3977
Medicinal Chemistry Properties
QED 0.849
Synth 2.761
Natural Product Likeliness 1.455
NR-PPAR-gamma 0.771
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.003
HIA 0.012
CACO-2 -4.751
Distribution
MDCK 0.0000255
BBB 0.114
PPB 0.976677
VDSS 0.638
Metabolism
FU 0.0142677
CYP1A2-inh 0.949
CYP1A2-sub 0.788
CYP2c19-inh 0.939
CYP2c19-sub 0.079
CYP2c9-inh 0.813
CYP2c9-sub 0.952
CYP2d6-inh 0.953
CYP2d6-sub 0.899
CYP3a4-inh 0.775
CYP3a4-sub 0.206
Excretion
CL 13.055
T12 0.733
Toxicity
hERG 0.149
Ames 0.177
ROA 0.046
SkinSen 0.849
Carcinogencity 0.753
EI 0.837
Respiratory 0.432
NR-Aromatase 0.05
Antiviral Prediction
Antiviral Yes
Prediction 0.713358
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A database of all the medicinal plants having PAN India presence.
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