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

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Chemoinformaics analysis of Euonymine


Physiochemical Properties
Molecular Weight 805.783 nRot 7
Heavy Atom Molecular Weight 758.407 nRig 37
Exact Molecular Weight 805.279 nRing 5
Solubility: LogS -3.991 nHRing 3
Solubility: LogP 1.323 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 104 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 57 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 47 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 18 No. of Arom Bond 6
nHA 19 APOL 110.335
nHD 1 BPOL 70.8587
Medicinal Chemistry Properties
QED 0.298
Synth 7.593
Natural Product Likeliness 1.799
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.151
HIA 0.991
CACO-2 -5.322
Distribution
MDCK 0.000221861
BBB 0.071
PPB 0.27804
VDSS 0.877
Metabolism
FU 0.38681
CYP1A2-inh 0.008
CYP1A2-sub 0.015
CYP2c19-inh 0.011
CYP2c19-sub 0.056
CYP2c9-inh 0.007
CYP2c9-sub 0.005
CYP2d6-inh 0.933
CYP2d6-sub 0.027
CYP3a4-inh 0.384
CYP3a4-sub 0.321
Excretion
CL 2.246
T12 0.017
Toxicity
hERG 0.001
Ames 0.023
ROA 0.999
SkinSen 0.007
Carcinogencity 0.062
EI 0.016
Respiratory 0.011
NR-Aromatase 0.088
Antiviral Prediction
Antiviral Yes
Prediction 0.855794
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