CLOVE BUD, OIL (EUGENIA SPP.)
General Information
| Mainterm | CLOVE BUD, OIL (EUGENIA SPP.) |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 8000-34-8 |
| Regnum |
184.1257 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12658395 |
| IUPAC Name | methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride |
| InChI | InChI=1S/C7H11N3O2.ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;/h3-4,6H,2,8H2,1H3,(H,9,10);1H/t6-;/m1./s1 |
| InChI Key | VEEIFXWJNCAVEQ-FYZOBXCZSA-N |
| Canonical SMILES | COC(=O)C(CC1=CN=CN1)N.Cl |
| Molecular Formula | C7H12ClN3O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 205.642 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 163.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j M A A E A A A A A A A A A A A A A A A A A W A A A A A A A A A A A A A A A A A B g A A A H g A Q A A A A C C j B l g Y v m B b J l A C o A R T 3 b A A A g C 2 x E q A B U Y G 4 c A i C a B J A 2 Q G V A A A M k A J A Q C C 8 E Q I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 81.0 |
| Monoisotopic Mass | 205.062 |
| Exact Mass | 205.062 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8834 |
| Human Intestinal Absorption | HIA+ | 0.9864 |
| Caco-2 Permeability | Caco2- | 0.5907 |
| P-glycoprotein Substrate | Non-substrate | 0.6211 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9625 |
| Non-inhibitor | 0.8985 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8355 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5957 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8052 |
| CYP450 2D6 Substrate | Non-substrate | 0.8363 |
| CYP450 3A4 Substrate | Non-substrate | 0.6999 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7057 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8859 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9376 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8217 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6187 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7502 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9834 |
| Non-inhibitor | 0.9067 | |
| AMES Toxicity | Non AMES toxic | 0.6586 |
| Carcinogens | Non-carcinogens | 0.8558 |
| Fish Toxicity | Low FHMT | 0.9015 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7439 |
| Honey Bee Toxicity | Low HBT | 0.7642 |
| Biodegradation | Not ready biodegradable | 0.9529 |
| Acute Oral Toxicity | III | 0.5318 |
| Carcinogenicity (Three-class) | Non-required | 0.5431 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8302 | LogS |
| Caco-2 Permeability | 0.3360 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4797 | LD50, mol/kg |
| Fish Toxicity | 1.9439 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1021 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Histidine and derivatives |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Histidine or derivatives - Alpha-amino acid ester - Imidazolyl carboxylic acid derivative - Fatty acid ester - Aralkylamine - Fatty acyl - Azole - Imidazole - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Primary amine - Hydrochloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire