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

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Chemoinformaics analysis of eupatilin


Physiochemical Properties
Molecular Weight 344.319 nRot 4
Heavy Atom Molecular Weight 328.191 nRig 18
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -3.788 nHRing 1
Solubility: LogP 3.117 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 46.3427
nHD 2 BPOL 23.8633
Medicinal Chemistry Properties
QED 0.751
Synth 2.351
Natural Product Likeliness 1.174
NR-PPAR-gamma 0.949
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.971
Pgp-sub 0.014
HIA 0.026
CACO-2 -4.857
Distribution
MDCK 0.0000182
BBB 0.007
PPB 0.889423
VDSS 0.747
Metabolism
FU 0.157387
CYP1A2-inh 0.895
CYP1A2-sub 0.972
CYP2c19-inh 0.45
CYP2c19-sub 0.191
CYP2c9-inh 0.734
CYP2c9-sub 0.86
CYP2d6-inh 0.297
CYP2d6-sub 0.891
CYP3a4-inh 0.542
CYP3a4-sub 0.322
Excretion
CL 4.448
T12 0.755
Toxicity
hERG 0.101
Ames 0.406
ROA 0.072
SkinSen 0.765
Carcinogencity 0.042
EI 0.473
Respiratory 0.503
NR-Aromatase 0.841
Antiviral Prediction
Antiviral Yes
Prediction 0.877647
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