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

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Chemoinformaics analysis of AVENACIN-B-2


Physiochemical Properties
Molecular Weight 1049.21 nRot 11
Heavy Atom Molecular Weight 968.574 nRig 54
Exact Molecular Weight 1048.52 nRing 10
Solubility: LogS -2.605 nHRing 4
Solubility: LogP 1.337 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 154 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 74 No. of Aromatic Carbocycles 1
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 4
No. of Carbon atom 54 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 20 No. of Arom Bond 6
nHA 20 APOL 159.563
nHD 10 BPOL 95.8806
Medicinal Chemistry Properties
QED 0.062
Synth 7.242
Natural Product Likeliness 2.078
NR-PPAR-gamma 0.971
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.992
Pgp-sub 0.024
HIA 0.994
CACO-2 -5.738
Distribution
MDCK 0.000149763
BBB 0.077
PPB 0.454525
VDSS 0.38
Metabolism
FU 0.250892
CYP1A2-inh 0
CYP1A2-sub 0.05
CYP2c19-inh 0
CYP2c19-sub 0.072
CYP2c9-inh 0
CYP2c9-sub 0.045
CYP2d6-inh 0
CYP2d6-sub 0.075
CYP3a4-inh 0.055
CYP3a4-sub 0.035
Excretion
CL 0.762
T12 0.023
Toxicity
hERG 0.02
Ames 0.088
ROA 0.287
SkinSen 0.01
Carcinogencity 0.012
EI 0.002
Respiratory 0.548
NR-Aromatase 0.834
Antiviral Prediction
Antiviral Yes
Prediction 0.904973
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A database of all the medicinal plants having PAN India presence.
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