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Chemoinformaics analysis of  Laciniatin


Physiochemical Properties
Molecular Weight 346.291 nRot 3
Heavy Atom Molecular Weight 332.179 nRig 18
Exact Molecular Weight 346.069 nRing 3
Solubility: LogS -3.731 nHRing 1
Solubility: LogP 2.424 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 44.1411
nHD 4 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.568
Synth 2.601
Natural Product Likeliness 1.523
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.984
Pgp-sub 0.004
HIA 0.056
CACO-2 -5.144
Distribution
MDCK 0.0000108
BBB 0.002
PPB 0.938267
VDSS 0.636
Metabolism
FU 0.142686
CYP1A2-inh 0.907
CYP1A2-sub 0.936
CYP2c19-inh 0.072
CYP2c19-sub 0.056
CYP2c9-inh 0.709
CYP2c9-sub 0.674
CYP2d6-inh 0.325
CYP2d6-sub 0.225
CYP3a4-inh 0.358
CYP3a4-sub 0.12
Excretion
CL 4.332
T12 0.889
Toxicity
hERG 0.105
Ames 0.556
ROA 0.09
SkinSen 0.766
Carcinogencity 0.033
EI 0.904
Respiratory 0.119
NR-Aromatase 0.88
Antiviral Prediction
Antiviral Yes
Prediction 0.85778
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