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

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Chemoinformaics analysis of BETA-ERYTHROIDINE


Physiochemical Properties
Molecular Weight 273.332 nRot 1
Heavy Atom Molecular Weight 254.18 nRig 21
Exact Molecular Weight 273.137 nRing 4
Solubility: LogS -2.173 nHRing 3
Solubility: LogP 1.012 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 42.8951
nHD 0 BPOL 25.1109
Medicinal Chemistry Properties
QED 0.537
Synth 5.233
Natural Product Likeliness 3.459
NR-PPAR-gamma 0.031
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.006
HIA 0.05
CACO-2 -4.736
Distribution
MDCK 0.0000358
BBB 0.953
PPB 0.541596
VDSS 1.773
Metabolism
FU 0.507918
CYP1A2-inh 0.01
CYP1A2-sub 0.188
CYP2c19-inh 0.048
CYP2c19-sub 0.872
CYP2c9-inh 0.16
CYP2c9-sub 0.215
CYP2d6-inh 0.005
CYP2d6-sub 0.25
CYP3a4-inh 0.312
CYP3a4-sub 0.933
Excretion
CL 15.348
T12 0.575
Toxicity
hERG 0.021
Ames 0.798
ROA 0.135
SkinSen 0.436
Carcinogencity 0.761
EI 0.016
Respiratory 0.679
NR-Aromatase 0.098
Antiviral Prediction
Antiviral Yes
Prediction 0.801854
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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