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Chemoinformaics analysis of Lobinaline


Physiochemical Properties
Molecular Weight 386.583 nRot 3
Heavy Atom Molecular Weight 352.311 nRig 29
Exact Molecular Weight 386.272 nRing 5
Solubility: LogS -5.458 nHRing 2
Solubility: LogP 5.414 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 63 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 2 APOL 69.961
nHD 0 BPOL 36.959
Medicinal Chemistry Properties
QED 0.64
Synth 3.928
Natural Product Likeliness 0.379
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.742
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.791
Distribution
MDCK 0.0000079
BBB 0.811
PPB 0.955811
VDSS 2.292
Metabolism
FU 0.021413
CYP1A2-inh 0.039
CYP1A2-sub 0.727
CYP2c19-inh 0.23
CYP2c19-sub 0.971
CYP2c9-inh 0.063
CYP2c9-sub 0.326
CYP2d6-inh 0.993
CYP2d6-sub 0.918
CYP3a4-inh 0.606
CYP3a4-sub 0.916
Excretion
CL 9.075
T12 0.008
Toxicity
hERG 0.946
Ames 0.137
ROA 0.521
SkinSen 0.09
Carcinogencity 0.073
EI 0.008
Respiratory 0.948
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.671561
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