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

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Chemoinformaics analysis of (+)-erythraline


Physiochemical Properties
Molecular Weight 297.354 nRot 1
Heavy Atom Molecular Weight 278.202 nRig 24
Exact Molecular Weight 297.137 nRing 5
Solubility: LogS -2.931 nHRing 3
Solubility: LogP 2.435 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
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 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 46.2351
nHD 0 BPOL 25.9789
Medicinal Chemistry Properties
QED 0.796
Synth 4.573
Natural Product Likeliness 2.664
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.974
Pgp-sub 0.324
HIA 0.002
CACO-2 -4.817
Distribution
MDCK 0.000028
BBB 0.997
PPB 0.835659
VDSS 2.552
Metabolism
FU 0.104323
CYP1A2-inh 0.205
CYP1A2-sub 0.681
CYP2c19-inh 0.414
CYP2c19-sub 0.938
CYP2c9-inh 0.407
CYP2c9-sub 0.702
CYP2d6-inh 0.933
CYP2d6-sub 0.62
CYP3a4-inh 0.941
CYP3a4-sub 0.936
Excretion
CL 18.2
T12 0.42
Toxicity
hERG 0.31
Ames 0.469
ROA 0.184
SkinSen 0.718
Carcinogencity 0.843
EI 0.01
Respiratory 0.836
NR-Aromatase 0.116
Antiviral Prediction
Antiviral Yes
Prediction 0.730737
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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