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

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Chemoinformaics analysis of OLEACEIN


Physiochemical Properties
Molecular Weight 320.341 nRot 9
Heavy Atom Molecular Weight 300.181 nRig 10
Exact Molecular Weight 320.126 nRing 1
Solubility: LogS -1.979 nHRing 0
Solubility: LogP 0.963 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 46.5379
nHD 2 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.312
Synth 3.52
Natural Product Likeliness 1.659
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.542
CACO-2 -4.647
Distribution
MDCK 0.0000169
BBB 0.026
PPB 0.6361
VDSS 0.755
Metabolism
FU 0.456592
CYP1A2-inh 0.204
CYP1A2-sub 0.095
CYP2c19-inh 0.2
CYP2c19-sub 0.059
CYP2c9-inh 0.148
CYP2c9-sub 0.882
CYP2d6-inh 0.284
CYP2d6-sub 0.23
CYP3a4-inh 0.438
CYP3a4-sub 0.208
Excretion
CL 14.437
T12 0.942
Toxicity
hERG 0.012
Ames 0.332
ROA 0.035
SkinSen 0.953
Carcinogencity 0.732
EI 0.945
Respiratory 0.793
NR-Aromatase 0.369
Antiviral Prediction
Antiviral Yes
Prediction 0.836548
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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