EGG WHITE LYSOZYME
General Information
| Mainterm | EGG WHITE LYSOZYME |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 12650-88-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 131750181 |
| IUPAC Name | |
| InChI | InChI=1S/C125H196N40O36S2/c1-61(2)43-80(105(183)141-57-97(174)151-89(122(200)201)51-93(128)170)157-119(197)90(58-166)164-115(193)84(47-69-27-31-72(167)32-28-69)150-96(173)55-140-104(182)74(24-18-39-137-123(130)131)153-116(194)85(48-70-29-33-73(168)34-30-70)159-117(195)87(50-92(127)169)161-118(196)88(52-99(177)178)162-114(192)81(44-62(3)4)149-95(172)56-143-107(185)86(49-71-53-136-60-144-71)160-110(188)77(26-20-41-139-125(134)135)155-109(187)76(23-16-17-38-126)154-112(190)79(37-42-203-12)152-103(181)67(11)146-101(179)65(9)145-102(180)66(10)147-113(191)82(45-63(5)6)158-111(189)78(35-36-98(175)176)156-120(198)91(59-202)165-108(186)75(25-19-40-138-124(132)133)148-94(171)54-142-106(184)83(46-68-21-14-13-15-22-68)163-121(199)100(129)64(7)8/h13-15,21-22,27-34,53,60-67,74-91,100,166-168,202H,16-20,23-26,35-52,54-59,126,129H2,1-12H3,(H2,127,169)(H2,128,170)(H,136,144)(H,140,182)(H,141,183)(H,142,184)(H,143,185)(H,145,180)(H,146,179)(H,147,191)(H,148,171)(H,149,172)(H,150,173)(H,151,174)(H,152,181)(H,153,194)(H,154,190)(H,155,187)(H,156,198)(H,157,197)(H,158,189)(H,159,195)(H,160,188)(H,161,196)(H,162,192)(H,163,199)(H,164,193)(H,165,186)(H,175,176)(H,177,178)(H,200,201)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t65-,66-,67-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,100-/m0/s1 |
| InChI Key | JFXJPYIEDZSWNF-JWBGUOTLSA-N |
| Canonical SMILES | CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(=O)N)C(=O)O)NC(=O)CNC(=O)C(CC3=CN=CN3)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)C)N |
| Molecular Formula | C125H196N40O36S2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 2899.307 |
| Hydrogen Bond Donor Count | 46 |
| Hydrogen Bond Acceptor Count | 44 |
| Rotatable Bond Count | 99 |
| Complexity | 6500.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B / / g B g A A A A A A A A A A A A A A A A A W A A A A A w Y M A A A A A A A A A B 1 A A A H g Q Q C A A A D S z l 3 g a / n p b J k g y o A z X 3 f A A C g C 2 x M r A J 2 Y G + e I i K f j 7 i 2 T O U c A A u 9 h P Y 2 C e / 3 6 K O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1280.0 |
| Monoisotopic Mass | 2897.418 |
| Exact Mass | 2898.421 |
| XLogP3 | None |
| XLogP3-AA | -12.1 |
| Compound Is Canonicalized | False |
| Formal Charge | 0 |
| Heavy Atom Count | 203 |
| Defined Atom Stereocenter Count | 22 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9086 |
| Caco-2 Permeability | Caco2- | 0.7763 |
| P-glycoprotein Substrate | Substrate | 0.8767 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8985 |
| Non-inhibitor | 0.9715 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7070 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5177 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7510 |
| CYP450 2D6 Substrate | Non-substrate | 0.7622 |
| CYP450 3A4 Substrate | Substrate | 0.5370 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8604 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8221 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8637 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8196 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8279 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9659 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9541 |
| Non-inhibitor | 0.6151 | |
| AMES Toxicity | Non AMES toxic | 0.7288 |
| Carcinogens | Non-carcinogens | 0.9086 |
| Fish Toxicity | High FHMT | 0.9830 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9766 |
| Honey Bee Toxicity | Low HBT | 0.7062 |
| Biodegradation | Not ready biodegradable | 0.9945 |
| Acute Oral Toxicity | III | 0.5917 |
| Carcinogenicity (Three-class) | Non-required | 0.5962 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0381 | LogS |
| Caco-2 Permeability | -0.3334 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8355 | LD50, mol/kg |
| Fish Toxicity | 1.5437 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4678 | pIGC50, ug/L |
From admetSAR