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

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Chemoinformaics analysis of avenacine b


Physiochemical Properties
Molecular Weight 1078.26 nRot 12
Heavy Atom Molecular Weight 994.592 nRig 54
Exact Molecular Weight 1077.55 nRing 10
Solubility: LogS -4.271 nHRing 4
Solubility: LogP 2.371 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 159 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 76 No. of Aromatic Carbocycles 1
nHetero 21 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 20 No. of Arom Bond 6
nHA 21 APOL 164.334
nHD 11 BPOL 99.4602
Medicinal Chemistry Properties
QED 0.059
Synth 7.347
Natural Product Likeliness 1.957
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.965
Pgp-sub 0.932
HIA 0.977
CACO-2 -5.888
Distribution
MDCK 0.000066
BBB 0.067
PPB 0.679555
VDSS 0.861
Metabolism
FU 0.165198
CYP1A2-inh 0
CYP1A2-sub 0.325
CYP2c19-inh 0.001
CYP2c19-sub 0.09
CYP2c9-inh 0.002
CYP2c9-sub 0.004
CYP2d6-inh 0.003
CYP2d6-sub 0.051
CYP3a4-inh 0.362
CYP3a4-sub 0.058
Excretion
CL 0.812
T12 0.776
Toxicity
hERG 0.384
Ames 0.066
ROA 0.136
SkinSen 0.711
Carcinogencity 0.025
EI 0.013
Respiratory 0.98
NR-Aromatase 0.88
Antiviral Prediction
Antiviral Yes
Prediction 0.897602
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