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Chemoinformaics analysis of Lycorenine


Physiochemical Properties
Molecular Weight 317.385 nRot 2
Heavy Atom Molecular Weight 294.201 nRig 20
Exact Molecular Weight 317.163 nRing 4
Solubility: LogS -2.169 nHRing 2
Solubility: LogP 1.718 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 49.7042
nHD 1 BPOL 29.9918
Medicinal Chemistry Properties
QED 0.848
Synth 4.141
Natural Product Likeliness 2.051
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.289
Pgp-sub 0.678
HIA 0.009
CACO-2 -4.711
Distribution
MDCK 0.0000131
BBB 0.98
PPB 0.690704
VDSS 2.543
Metabolism
FU 0.302698
CYP1A2-inh 0.042
CYP1A2-sub 0.8
CYP2c19-inh 0.032
CYP2c19-sub 0.941
CYP2c9-inh 0.018
CYP2c9-sub 0.54
CYP2d6-inh 0.068
CYP2d6-sub 0.873
CYP3a4-inh 0.029
CYP3a4-sub 0.902
Excretion
CL 9.758
T12 0.692
Toxicity
hERG 0.05
Ames 0.34
ROA 0.965
SkinSen 0.091
Carcinogencity 0.919
EI 0.014
Respiratory 0.966
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.597365
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