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

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Chemoinformaics analysis of Eupatolitin


Physiochemical Properties
Molecular Weight 346.291 nRot 3
Heavy Atom Molecular Weight 332.179 nRig 18
Exact Molecular Weight 346.069 nRing 3
Solubility: LogS -3.667 nHRing 1
Solubility: LogP 2.395 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 44.1411
nHD 4 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.532
Synth 2.556
Natural Product Likeliness 1.512
NR-PPAR-gamma 0.965
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.985
Pgp-sub 0.003
HIA 0.049
CACO-2 -5.115
Distribution
MDCK 0.0000114
BBB 0.003
PPB 0.9349
VDSS 0.659
Metabolism
FU 0.14626
CYP1A2-inh 0.768
CYP1A2-sub 0.93
CYP2c19-inh 0.042
CYP2c19-sub 0.055
CYP2c9-inh 0.658
CYP2c9-sub 0.55
CYP2d6-inh 0.145
CYP2d6-sub 0.212
CYP3a4-inh 0.238
CYP3a4-sub 0.101
Excretion
CL 5.927
T12 0.911
Toxicity
hERG 0.136
Ames 0.601
ROA 0.105
SkinSen 0.827
Carcinogencity 0.046
EI 0.907
Respiratory 0.08
NR-Aromatase 0.88
Antiviral Prediction
Antiviral Yes
Prediction 0.85778
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A database of all the medicinal plants having PAN India presence.
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