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

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Chemoinformaics analysis of Etioline


Physiochemical Properties
Molecular Weight 413.646 nRot 2
Heavy Atom Molecular Weight 370.302 nRig 26
Exact Molecular Weight 413.329 nRing 5
Solubility: LogS -5.499 nHRing 1
Solubility: LogP 5.48 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 76.4661
nHD 2 BPOL 44.2779
Medicinal Chemistry Properties
QED 0.595
Synth 5.047
Natural Product Likeliness 2.744
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.221
Pgp-sub 0.01
HIA 0.016
CACO-2 -4.759
Distribution
MDCK 0.0000191
BBB 0.864
PPB 0.969753
VDSS 1.303
Metabolism
FU 0.0205797
CYP1A2-inh 0.037
CYP1A2-sub 0.578
CYP2c19-inh 0.049
CYP2c19-sub 0.828
CYP2c9-inh 0.109
CYP2c9-sub 0.135
CYP2d6-inh 0.055
CYP2d6-sub 0.847
CYP3a4-inh 0.294
CYP3a4-sub 0.471
Excretion
CL 18.203
T12 0.026
Toxicity
hERG 0.018
Ames 0.032
ROA 0.69
SkinSen 0.037
Carcinogencity 0.32
EI 0.009
Respiratory 0.816
NR-Aromatase 0.015
Antiviral Prediction
Antiviral No
Prediction 0.55343
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A database of all the medicinal plants having PAN India presence.
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