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

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Chemoinformaics analysis of Argentine


Physiochemical Properties
Molecular Weight 406.486 nRot 0
Heavy Atom Molecular Weight 380.278 nRig 33
Exact Molecular Weight 406.201 nRing 6
Solubility: LogS -2.234 nHRing 6
Solubility: LogP 1.849 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 23 No. of Saturated Rings 2
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 5 APOL 62.5526
nHD 0 BPOL 35.5274
Medicinal Chemistry Properties
QED 0.668
Synth 4.918
Natural Product Likeliness -0.378
NR-PPAR-gamma 0.459
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.962
HIA 0.626
CACO-2 -5.463
Distribution
MDCK 0.00000959
BBB 0.666
PPB 0.605162
VDSS 0.6
Metabolism
FU 0.285276
CYP1A2-inh 0.12
CYP1A2-sub 0.115
CYP2c19-inh 0.417
CYP2c19-sub 0.717
CYP2c9-inh 0.561
CYP2c9-sub 0.597
CYP2d6-inh 0.536
CYP2d6-sub 0.836
CYP3a4-inh 0.898
CYP3a4-sub 0.292
Excretion
CL 2.537
T12 0.203
Toxicity
hERG 0.25
Ames 0.298
ROA 0.148
SkinSen 0.077
Carcinogencity 0.955
EI 0.011
Respiratory 0.665
NR-Aromatase 0.028
Antiviral Prediction
Antiviral Yes
Prediction 0.716152
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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