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

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Chemoinformaics analysis of AVENANTHRAMIDE-A


Physiochemical Properties
Molecular Weight 299.282 nRot 4
Heavy Atom Molecular Weight 286.178 nRig 15
Exact Molecular Weight 299.079 nRing 2
Solubility: LogS -3.363 nHRing 0
Solubility: LogP 2.597 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 4 APOL 40.4983
nHD 4 BPOL 15.3477
Medicinal Chemistry Properties
QED 0.512
Synth 2.023
Natural Product Likeliness -0.072
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.04
HIA 0.035
CACO-2 -5.723
Distribution
MDCK 0.00000754
BBB 0.055
PPB 0.961114
VDSS 0.271
Metabolism
FU 0.0376535
CYP1A2-inh 0.152
CYP1A2-sub 0.047
CYP2c19-inh 0.12
CYP2c19-sub 0.044
CYP2c9-inh 0.445
CYP2c9-sub 0.635
CYP2d6-inh 0.055
CYP2d6-sub 0.168
CYP3a4-inh 0.336
CYP3a4-sub 0.07
Excretion
CL 4.499
T12 0.932
Toxicity
hERG 0.155
Ames 0.014
ROA 0.341
SkinSen 0.722
Carcinogencity 0.163
EI 0.4
Respiratory 0.744
NR-Aromatase 0.015
Antiviral Prediction
Antiviral Yes
Prediction 0.77723
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A database of all the medicinal plants having PAN India presence.
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