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

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Chemoinformaics analysis of Erythrabyssin II


Physiochemical Properties
Molecular Weight 392.495 nRot 4
Heavy Atom Molecular Weight 364.271 nRig 22
Exact Molecular Weight 392.199 nRing 4
Solubility: LogS -2.356 nHRing 2
Solubility: LogP 6.933 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 63.6282
nHD 2 BPOL 31.5618
Medicinal Chemistry Properties
QED 0.653
Synth 3.898
Natural Product Likeliness 2.42
NR-PPAR-gamma 0.936
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.984
Pgp-sub 0.007
HIA 0.008
CACO-2 -4.833
Distribution
MDCK 0.0000177
BBB 0.045
PPB 0.956319
VDSS 4.826
Metabolism
FU 0.0557039
CYP1A2-inh 0.351
CYP1A2-sub 0.706
CYP2c19-inh 0.955
CYP2c19-sub 0.256
CYP2c9-inh 0.876
CYP2c9-sub 0.953
CYP2d6-inh 0.82
CYP2d6-sub 0.836
CYP3a4-inh 0.371
CYP3a4-sub 0.31
Excretion
CL 16.881
T12 0.077
Toxicity
hERG 0.128
Ames 0.223
ROA 0.702
SkinSen 0.933
Carcinogencity 0.067
EI 0.61
Respiratory 0.592
NR-Aromatase 0.869
Antiviral Prediction
Antiviral Yes
Prediction 0.692787
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