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

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Chemoinformaics analysis of AVENACIN-A-1


Physiochemical Properties
Molecular Weight 1094.26 nRot 13
Heavy Atom Molecular Weight 1010.59 nRig 54
Exact Molecular Weight 1093.55 nRing 10
Solubility: LogS -2.53 nHRing 4
Solubility: LogP -0.18 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 160 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 77 No. of Aromatic Carbocycles 1
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 83 No. of Saturated Hetero Cycles 4
No. of Carbon atom 55 No. of Saturated Rings 9
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 21 No. of Arom Bond 6
nHA 22 APOL 165.136
nHD 12 BPOL 99.4602
Medicinal Chemistry Properties
QED 0.051
Synth 7.436
Natural Product Likeliness 1.946
NR-PPAR-gamma 0.969
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.881
Pgp-sub 0.03
HIA 0.998
CACO-2 -5.985
Distribution
MDCK 0.000170201
BBB 0.116
PPB 0.378104
VDSS 0.367
Metabolism
FU 0.284045
CYP1A2-inh 0
CYP1A2-sub 0.075
CYP2c19-inh 0
CYP2c19-sub 0.076
CYP2c9-inh 0
CYP2c9-sub 0.028
CYP2d6-inh 0
CYP2d6-sub 0.072
CYP3a4-inh 0.134
CYP3a4-sub 0.034
Excretion
CL 0.618
T12 0.036
Toxicity
hERG 0.031
Ames 0.09
ROA 0.508
SkinSen 0.01
Carcinogencity 0.023
EI 0.002
Respiratory 0.373
NR-Aromatase 0.824
Antiviral Prediction
Antiviral Yes
Prediction 0.891755
OSADHI

A database of all the medicinal plants having PAN India presence.
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