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

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Chemoinformaics analysis of (+)-Lupanine


Physiochemical Properties
Molecular Weight 248.37 nRot 0
Heavy Atom Molecular Weight 224.178 nRig 21
Exact Molecular Weight 248.189 nRing 4
Solubility: LogS -1.41 nHRing 4
Solubility: LogP 1.369 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 44.055
nHD 0 BPOL 28.365
Medicinal Chemistry Properties
QED 0.653
Synth 4.359
Natural Product Likeliness 0.932
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.171
Pgp-sub 0.001
HIA 0.026
CACO-2 -4.795
Distribution
MDCK 0.00000937
BBB 0.938
PPB 0.143366
VDSS 2.031
Metabolism
FU 0.707763
CYP1A2-inh 0.016
CYP1A2-sub 0.093
CYP2c19-inh 0.029
CYP2c19-sub 0.88
CYP2c9-inh 0.003
CYP2c9-sub 0.071
CYP2d6-inh 0.85
CYP2d6-sub 0.693
CYP3a4-inh 0.012
CYP3a4-sub 0.657
Excretion
CL 16.184
T12 0.379
Toxicity
hERG 0.022
Ames 0.014
ROA 0.051
SkinSen 0.888
Carcinogencity 0.414
EI 0.071
Respiratory 0.496
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.789944
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