Lysozyme hydrochloride

Basic Info

FADB-China IDC0096
Substance NamePreservative
Substance Chinese Name防腐剂
Molecular NameLysozyme hydrochloride
Molecular Chinese Name盐酸溶菌酶
2D StructureNo image
CAS NumberNone
PubChem CID49989526
FormulaC40H47FN6O5
IUPAC Name1-[1-[2-[5-(cyclohexylcarbamoyl)-2-methylanilino]-2-oxoethyl]piperidine-4-carbonyl]-N-[3-[(2-fluorobenzoyl)amino]phenyl]pyrrolidine-2-carboxamide
InChI KeyCVVYMXAPTWLCAP-UHFFFAOYSA-N
InChIInChI=1S/C40H47FN6O5/c1-26-16-17-28(37(49)42-29-9-3-2-4-10-29)23-34(26)45-36(48)25-46-21-18-27(19-22-46)40(52)47-20-8-15-35(47)39(51)44-31-12-7-11-30(24-31)43-38(50)32-13-5-6-14-33(32)41/h5-7,11-14,16-17,23-24,27,29,35H,2-4,8-10,15,18-22,25H2,1H3,(H,42,49)(H,43,50)(H,44,51)(H,45,48)
Canonical SMILES

CC1=C(C=C(C=C1)C(=O)NC2CCCCC2)NC(=O)CN3CCC(CC3)C(=O)N4CCCC4C(=O)NC5=CC=CC(=C5)NC(=O)C6=CC=CC=C6F

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC2CCCCC2)NC(=O)CN3CCC(CC3)C(=O)N4CCCC4C(=O)NC5=CC=CC(=C5)NC(=O)C6=CC=CC=C6F

CFM-ID 3.0URL Link
Related linksTransportation, Processing, Circulation
Addition PurposesAntiseptic
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight710.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Complexity1250
Monoisotopic Mass710.3591968
Exact Mass710.3591968
XLogP4.9
Formal Charge0
Heavy Atom Count52
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.6555
Human Intestinal AbsorptionHIA+0.8041
Caco-2 PermeabilityCaco2-0.7275
P-glycoprotein SubstrateSubstrate0.8327
P-glycoprotein InhibitorInhibitor0.9383
Non-inhibitor0.7484
Renal Organic Cation TransporterNon-inhibitor0.7022
Distribution
Subcellular localizationMitochondria0.5927
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8264
CYP450 2D6 SubstrateNon-substrate0.8258
CYP450 3A4 SubstrateSubstrate0.6478
CYP450 1A2 InhibitorNon-inhibitor0.9398
CYP450 2C9 InhibitorInhibitor0.5123
CYP450 2D6 InhibitorNon-inhibitor0.7743
CYP450 2C19 InhibitorInhibitor0.6539
CYP450 3A4 InhibitorNon-inhibitor0.6639
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7433
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8659
Inhibitor0.8773
AMES ToxicityNon AMES toxic0.8035
CarcinogensNon-carcinogens0.8930
Fish ToxicityHigh FHMT0.8170
Tetrahymena Pyriformis ToxicityHigh TPT0.9840
Honey Bee ToxicityLow HBT0.9431
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6412
Carcinogenicity (Three-class)Non-required0.6275

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2371LogS
Caco-2 Permeability0.5039LogPapp, cm/s
Rat Acute Toxicity2.5086LD50, mol/kg
Fish Toxicity1.4633pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5770pIGC50, ug/L

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References

TitleDOI/PubMed/ISSN
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