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

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Chemoinformaics analysis of Argentinine


Physiochemical Properties
Molecular Weight 295.382 nRot 4
Heavy Atom Molecular Weight 274.214 nRig 16
Exact Molecular Weight 295.157 nRing 3
Solubility: LogS -4.487 nHRing 0
Solubility: LogP 4.232 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 3
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 2 No. of Arom Bond 16
nHA 3 APOL 48.4367
nHD 1 BPOL 24.5133
Medicinal Chemistry Properties
QED 0.743
Synth 2.233
Natural Product Likeliness 0.648
NR-PPAR-gamma 0.165
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.154
Pgp-sub 0.449
HIA 0.004
CACO-2 -4.619
Distribution
MDCK 0.0000167
BBB 0.996
PPB 0.907074
VDSS 2.13
Metabolism
FU 0.0497815
CYP1A2-inh 0.971
CYP1A2-sub 0.972
CYP2c19-inh 0.033
CYP2c19-sub 0.947
CYP2c9-inh 0.007
CYP2c9-sub 0.826
CYP2d6-inh 0.792
CYP2d6-sub 0.943
CYP3a4-inh 0.059
CYP3a4-sub 0.796
Excretion
CL 9.817
T12 0.182
Toxicity
hERG 0.95
Ames 0.841
ROA 0.912
SkinSen 0.936
Carcinogencity 0.288
EI 0.054
Respiratory 0.959
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.65869
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A database of all the medicinal plants having PAN India presence.
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