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

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Chemoinformaics analysis of Edgeworthin


Physiochemical Properties
Molecular Weight 338.271 nRot 2
Heavy Atom Molecular Weight 328.191 nRig 6
Exact Molecular Weight 338.043 nRing 4
Solubility: LogS -3.535 nHRing 2
Solubility: LogP 3.545 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 20
No. of Oxygen atom 7 No. of Arom Bond 22
nHA 7 APOL 42.3419
nHD 2 BPOL 16.9761
Medicinal Chemistry Properties
QED 0.736
Synth 1.934
Natural Product Likeliness 0.095
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.014
Pgp-sub 0.012
HIA 0.007
CACO-2 -4.517
Distribution
MDCK 0.0000253
BBB 0.602
PPB 0.960742
VDSS 2.02
Metabolism
FU 0.0256011
CYP1A2-inh 0.956
CYP1A2-sub 0.96
CYP2c19-inh 0.767
CYP2c19-sub 0.933
CYP2c9-inh 0.376
CYP2c9-sub 0.827
CYP2d6-inh 0.143
CYP2d6-sub 0.908
CYP3a4-inh 0.355
CYP3a4-sub 0.753
Excretion
CL 7.21
T12 0.296
Toxicity
hERG 0.038
Ames 0.027
ROA 0.116
SkinSen 0.44
Carcinogencity 0.303
EI 0.902
Respiratory 0.038
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.778332
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A database of all the medicinal plants having PAN India presence.
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