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Chemoinformaics analysis of  Lythrine


Physiochemical Properties
Molecular Weight 435.52 nRot 2
Heavy Atom Molecular Weight 406.288 nRig 31
Exact Molecular Weight 435.205 nRing 5
Solubility: LogS -3.211 nHRing 3
Solubility: LogP 4.217 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 67.867
nHD 1 BPOL 36.879
Medicinal Chemistry Properties
QED 0.69
Synth 5.37
Natural Product Likeliness 1.903
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.12
Pgp-sub 0.62
HIA 0.01
CACO-2 -4.726
Distribution
MDCK 0.0000475
BBB 0.775
PPB 0.971672
VDSS 1.046
Metabolism
FU 0.0321796
CYP1A2-inh 0.102
CYP1A2-sub 0.848
CYP2c19-inh 0.123
CYP2c19-sub 0.91
CYP2c9-inh 0.063
CYP2c9-sub 0.901
CYP2d6-inh 0.944
CYP2d6-sub 0.926
CYP3a4-inh 0.216
CYP3a4-sub 0.876
Excretion
CL 9.669
T12 0.482
Toxicity
hERG 0.863
Ames 0.67
ROA 0.212
SkinSen 0.923
Carcinogencity 0.056
EI 0.008
Respiratory 0.719
NR-Aromatase 0.032
Antiviral Prediction
Antiviral Yes
Prediction 0.829661
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