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

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Chemoinformaics analysis of 1-EPILUPININE


Physiochemical Properties
Molecular Weight 169.268 nRot 1
Heavy Atom Molecular Weight 150.116 nRig 11
Exact Molecular Weight 169.147 nRing 2
Solubility: LogS -0.831 nHRing 2
Solubility: LogP 1.029 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 2
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 31.2711
nHD 1 BPOL 20.7709
Medicinal Chemistry Properties
QED 0.638
Synth 2.902
Natural Product Likeliness 0.816
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.043
Pgp-sub 0.003
HIA 0.013
CACO-2 -4.549
Distribution
MDCK 0.0000135
BBB 0.5
PPB 0.122023
VDSS 1.417
Metabolism
FU 0.826394
CYP1A2-inh 0.028
CYP1A2-sub 0.191
CYP2c19-inh 0.016
CYP2c19-sub 0.838
CYP2c9-inh 0.001
CYP2c9-sub 0.038
CYP2d6-inh 0.777
CYP2d6-sub 0.873
CYP3a4-inh 0.002
CYP3a4-sub 0.424
Excretion
CL 11.481
T12 0.595
Toxicity
hERG 0.026
Ames 0.016
ROA 0.098
SkinSen 0.723
Carcinogencity 0.44
EI 0.589
Respiratory 0.93
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.89614
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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