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

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Chemoinformaics analysis of agrimoniin


Physiochemical Properties
Molecular Weight 1871.28 nRot 6
Heavy Atom Molecular Weight 1816.85 nRig 112
Exact Molecular Weight 1870.16 nRing 16
Solubility: LogS -3.01 nHRing 6
Solubility: LogP 3.015 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 10
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 188 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 134 No. of Aromatic Carbocycles 10
nHetero 52 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 2
No. of Carbon atom 82 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 60
No. of Oxygen atom 52 No. of Arom Bond 60
nHA 52 APOL 214.651
nHD 29 BPOL 85.4212
Medicinal Chemistry Properties
QED 0.064
Synth 7.186
Natural Product Likeliness 0.549
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.057
Pgp-sub 0
HIA 1
CACO-2 -7.912
Distribution
MDCK 0.00000275
BBB 0
PPB 1.01074
VDSS -0.391
Metabolism
FU 10.1613
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0.001
CYP2c19-sub 0.003
CYP2c9-inh 0.042
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.011
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 9.361
T12 0.983
Toxicity
hERG 0
Ames 0.027
ROA 0
SkinSen 0.975
Carcinogencity 0.001
EI 0.975
Respiratory 0
NR-Aromatase 0.048
Antiviral Prediction
Antiviral Yes
Prediction 0.699188
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A database of all the medicinal plants having PAN India presence.
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