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Chemoinformaics analysis of Laurolitsine


Physiochemical Properties
Molecular Weight 313.353 nRot 2
Heavy Atom Molecular Weight 294.201 nRig 20
Exact Molecular Weight 313.131 nRing 4
Solubility: LogS -1.696 nHRing 1
Solubility: LogP 0.725 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 47.0371
nHD 3 BPOL 23.1029
Medicinal Chemistry Properties
QED 0.795
Synth 3.254
Natural Product Likeliness 2.017
NR-PPAR-gamma 0.199
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.015
Pgp-sub 0.985
HIA 0.014
CACO-2 -5.298
Distribution
MDCK 0.0000107
BBB 0.542
PPB 0.715249
VDSS 1.707
Metabolism
FU 0.198081
CYP1A2-inh 0.659
CYP1A2-sub 0.905
CYP2c19-inh 0.04
CYP2c19-sub 0.515
CYP2c9-inh 0.01
CYP2c9-sub 0.587
CYP2d6-inh 0.32
CYP2d6-sub 0.904
CYP3a4-inh 0.062
CYP3a4-sub 0.751
Excretion
CL 8.613
T12 0.692
Toxicity
hERG 0.598
Ames 0.559
ROA 0.677
SkinSen 0.814
Carcinogencity 0.05
EI 0.011
Respiratory 0.938
NR-Aromatase 0.661
Antiviral Prediction
Antiviral Yes
Prediction 0.802421
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