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

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Chemoinformaics analysis of Euphornin


Physiochemical Properties
Molecular Weight 584.706 nRot 5
Heavy Atom Molecular Weight 540.354 nRig 26
Exact Molecular Weight 584.299 nRing 3
Solubility: LogS -4.676 nHRing 0
Solubility: LogP 4.276 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 91.6669
nHD 1 BPOL 54.5571
Medicinal Chemistry Properties
QED 0.29
Synth 5.315
Natural Product Likeliness 2.383
NR-PPAR-gamma 0.107
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.007
HIA 0.031
CACO-2 -4.909
Distribution
MDCK 0.0000745
BBB 0.52
PPB 0.928256
VDSS 2.482
Metabolism
FU 0.0908488
CYP1A2-inh 0.057
CYP1A2-sub 0.025
CYP2c19-inh 0.031
CYP2c19-sub 0.09
CYP2c9-inh 0.47
CYP2c9-sub 0.209
CYP2d6-inh 0.135
CYP2d6-sub 0.095
CYP3a4-inh 0.736
CYP3a4-sub 0.384
Excretion
CL 3.179
T12 0.598
Toxicity
hERG 0.491
Ames 0.028
ROA 0.364
SkinSen 0.478
Carcinogencity 0.08
EI 0.056
Respiratory 0.865
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.642674
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