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

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Chemoinformaics analysis of Eugeniin


Physiochemical Properties
Molecular Weight 938.665 nRot 6
Heavy Atom Molecular Weight 908.425 nRig 49
Exact Molecular Weight 938.103 nRing 7
Solubility: LogS -2.608 nHRing 2
Solubility: LogP 2.015 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 67 No. of Aromatic Carbocycles 5
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 26 No. of Arom Bond 30
nHA 26 APOL 109.326
nHD 15 BPOL 44.8522
Medicinal Chemistry Properties
QED 0.065
Synth 5.589
Natural Product Likeliness 0.994
NR-PPAR-gamma 0.269
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.482
Pgp-sub 0
HIA 1
CACO-2 -7.216
Distribution
MDCK 0.00000672
BBB 0
PPB 0.873524
VDSS 0.28
Metabolism
FU 0.432003
CYP1A2-inh 0.11
CYP1A2-sub 0.004
CYP2c19-inh 0.008
CYP2c19-sub 0.013
CYP2c9-inh 0.269
CYP2c9-sub 0.009
CYP2d6-inh 0
CYP2d6-sub 0.05
CYP3a4-inh 0.008
CYP3a4-sub 0.002
Excretion
CL 12.067
T12 0.976
Toxicity
hERG 0.03
Ames 0.059
ROA 0
SkinSen 0.965
Carcinogencity 0.008
EI 0.953
Respiratory 0
NR-Aromatase 0.319
Antiviral Prediction
Antiviral Yes
Prediction 0.687426
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