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

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Chemoinformaics analysis of AVENANTHRAMIDE-D


Physiochemical Properties
Molecular Weight 283.283 nRot 4
Heavy Atom Molecular Weight 270.179 nRig 15
Exact Molecular Weight 283.084 nRing 2
Solubility: LogS -3.382 nHRing 0
Solubility: LogP 2.934 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 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 4 No. of Arom Bond 12
nHA 3 APOL 39.6963
nHD 3 BPOL 15.3477
Medicinal Chemistry Properties
QED 0.753
Synth 1.813
Natural Product Likeliness -0.264
NR-PPAR-gamma 0.063
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.008
HIA 0.067
CACO-2 -5.476
Distribution
MDCK 0.0000106
BBB 0.378
PPB 0.965033
VDSS 0.226
Metabolism
FU 0.0248568
CYP1A2-inh 0.229
CYP1A2-sub 0.049
CYP2c19-inh 0.191
CYP2c19-sub 0.05
CYP2c9-inh 0.534
CYP2c9-sub 0.621
CYP2d6-inh 0.027
CYP2d6-sub 0.152
CYP3a4-inh 0.123
CYP3a4-sub 0.092
Excretion
CL 1.303
T12 0.915
Toxicity
hERG 0.186
Ames 0.014
ROA 0.436
SkinSen 0.722
Carcinogencity 0.121
EI 0.561
Respiratory 0.839
NR-Aromatase 0.014
Antiviral Prediction
Antiviral Yes
Prediction 0.669584
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A database of all the medicinal plants having PAN India presence.
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