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

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Chemoinformaics analysis of Eupatin


Physiochemical Properties
Molecular Weight 360.318 nRot 4
Heavy Atom Molecular Weight 344.19 nRig 18
Exact Molecular Weight 360.085 nRing 3
Solubility: LogS -3.786 nHRing 1
Solubility: LogP 2.69 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 8 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 8 No. of Arom Bond 17
nHA 8 APOL 47.1447
nHD 3 BPOL 23.8633
Medicinal Chemistry Properties
QED 0.65
Synth 2.497
Natural Product Likeliness 1.354
NR-PPAR-gamma 0.96
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.002
HIA 0.037
CACO-2 -4.989
Distribution
MDCK 0.0000166
BBB 0.003
PPB 0.900443
VDSS 0.78
Metabolism
FU 0.1684
CYP1A2-inh 0.71
CYP1A2-sub 0.967
CYP2c19-inh 0.126
CYP2c19-sub 0.067
CYP2c9-inh 0.725
CYP2c9-sub 0.738
CYP2d6-inh 0.214
CYP2d6-sub 0.386
CYP3a4-inh 0.426
CYP3a4-sub 0.198
Excretion
CL 3.382
T12 0.855
Toxicity
hERG 0.13
Ames 0.484
ROA 0.134
SkinSen 0.422
Carcinogencity 0.033
EI 0.776
Respiratory 0.136
NR-Aromatase 0.882
Antiviral Prediction
Antiviral Yes
Prediction 0.890353
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A database of all the medicinal plants having PAN India presence.
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