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

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Chemoinformaics analysis of Eudesmin


Physiochemical Properties
Molecular Weight 386.444 nRot 6
Heavy Atom Molecular Weight 360.236 nRig 21
Exact Molecular Weight 386.173 nRing 4
Solubility: LogS -4.448 nHRing 2
Solubility: LogP 2.525 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 58.8886
nHD 0 BPOL 36.4994
Medicinal Chemistry Properties
QED 0.753
Synth 3.488
Natural Product Likeliness 0.653
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.016
HIA 0.003
CACO-2 -4.929
Distribution
MDCK 0.0000858
BBB 0.11
PPB 0.820677
VDSS 1.217
Metabolism
FU 0.0545738
CYP1A2-inh 0.023
CYP1A2-sub 0.957
CYP2c19-inh 0.289
CYP2c19-sub 0.924
CYP2c9-inh 0.153
CYP2c9-sub 0.748
CYP2d6-inh 0.144
CYP2d6-sub 0.93
CYP3a4-inh 0.75
CYP3a4-sub 0.873
Excretion
CL 5.706
T12 0.19
Toxicity
hERG 0.366
Ames 0.187
ROA 0.144
SkinSen 0.455
Carcinogencity 0.191
EI 0.044
Respiratory 0.064
NR-Aromatase 0.613
Antiviral Prediction
Antiviral No
Prediction 0.564422
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