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

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Chemoinformaics analysis of EUGENONE


Physiochemical Properties
Molecular Weight 252.266 nRot 6
Heavy Atom Molecular Weight 236.138 nRig 8
Exact Molecular Weight 252.1 nRing 1
Solubility: LogS -2.976 nHRing 0
Solubility: LogP 0.998 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 36.3887
nHD 0 BPOL 22.9953
Medicinal Chemistry Properties
QED 0.571
Synth 2.108
Natural Product Likeliness 0.49
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.005
HIA 0.023
CACO-2 -4.579
Distribution
MDCK 0.000022
BBB 0.973
PPB 0.596847
VDSS 1.051
Metabolism
FU 0.233629
CYP1A2-inh 0.826
CYP1A2-sub 0.88
CYP2c19-inh 0.525
CYP2c19-sub 0.9
CYP2c9-inh 0.124
CYP2c9-sub 0.817
CYP2d6-inh 0.035
CYP2d6-sub 0.888
CYP3a4-inh 0.095
CYP3a4-sub 0.552
Excretion
CL 9.789
T12 0.406
Toxicity
hERG 0.114
Ames 0.042
ROA 0.793
SkinSen 0.346
Carcinogencity 0.035
EI 0.945
Respiratory 0.964
NR-Aromatase 0.101
Antiviral Prediction
Antiviral Yes
Prediction 0.794936
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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