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

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Chemoinformaics analysis of AVENANTHRAMIDE-B


Physiochemical Properties
Molecular Weight 329.308 nRot 5
Heavy Atom Molecular Weight 314.188 nRig 15
Exact Molecular Weight 329.09 nRing 2
Solubility: LogS -3.422 nHRing 0
Solubility: LogP 2.484 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 5 APOL 44.3039
nHD 4 BPOL 19.0901
Medicinal Chemistry Properties
QED 0.494
Synth 2.104
Natural Product Likeliness 0.155
NR-PPAR-gamma 0.108
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.225
HIA 0.015
CACO-2 -5.751
Distribution
MDCK 0.00000763
BBB 0.044
PPB 0.968614
VDSS 0.36
Metabolism
FU 0.035514
CYP1A2-inh 0.125
CYP1A2-sub 0.159
CYP2c19-inh 0.089
CYP2c19-sub 0.048
CYP2c9-inh 0.419
CYP2c9-sub 0.461
CYP2d6-inh 0.058
CYP2d6-sub 0.182
CYP3a4-inh 0.131
CYP3a4-sub 0.077
Excretion
CL 5.285
T12 0.937
Toxicity
hERG 0.098
Ames 0.022
ROA 0.265
SkinSen 0.59
Carcinogencity 0.404
EI 0.195
Respiratory 0.829
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.772285
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A database of all the medicinal plants having PAN India presence.
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