Etoxeridine

Identification

Name: Etoxeridine
Accession Number: DB01505
Type: Small Molecule
Groups: Experimental, Illicit
Description: Not Available
Structure: 3D
MOL SDF 3D-SDF PDB SMILES InChI
Similar Structures
Structure for Etoxeridine (DB01505)
Synonyms: Not Available
External IDs: IDS-NE-008 / UCB-2073 / WY-2039
Categories: Not Available
UNII: RHW35E1G7E
CAS number: 469-82-9
Weight: Average: 321.4113
Monoisotopic: 321.194008357
Chemical Formula: C₁₈H₂₇NO₄
InChI Key: KJTKYGFGPQSRRA-UHFFFAOYSA-N
InChI: InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
IUPAC Name: ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidine-4-carboxylate
SMILES: CCOC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1

General References

Not Available

External Links

State

Solid

Experimental Properties

Not Available

Predicted Properties

Predicted ADMET features

Property	Value	Probability
Human Intestinal Absorption	+	0.9565
Blood Brain Barrier	+	0.8054
Caco-2 permeable	-	0.5632
P-glycoprotein substrate	Substrate	0.8321
P-glycoprotein inhibitor I	Inhibitor	0.6464
P-glycoprotein inhibitor II	Non-inhibitor	0.7472
Renal organic cation transporter	Non-inhibitor	0.6327
CYP450 2C9 substrate	Non-substrate	0.7692
CYP450 2D6 substrate	Non-substrate	0.8463
CYP450 3A4 substrate	Non-substrate	0.5563
CYP450 1A2 substrate	Non-inhibitor	0.8476
CYP450 2C9 inhibitor	Non-inhibitor	0.6336
CYP450 2D6 inhibitor	Non-inhibitor	0.568
CYP450 2C19 inhibitor	Non-inhibitor	0.7962
CYP450 3A4 inhibitor	Inhibitor	0.6312
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.6461
Ames test	Non AMES toxic	0.8687
Carcinogenicity	Non-carcinogens	0.8758
Biodegradation	Not ready biodegradable	0.8935
Rat acute toxicity	3.1605 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9192
hERG inhibition (predictor II)	Inhibitor	0.7024

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	Not Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	Not Available

Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom: Organic compounds
Super Class: Organoheterocyclic compounds
Class: Piperidines
Sub Class: Phenylpiperidines
Direct Parent: Phenylpiperidines
Alternative Parents: Piperidinecarboxylic acids / Aralkylamines / Benzene and substituted derivatives / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Dialkyl ethers / Azacyclic compounds / Primary alcohols
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Substituents: Phenylpiperidine / Piperidinecarboxylic acid / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Amino acid or derivatives / Tertiary aliphatic amine / Tertiary amine / Carboxylic acid ester / Azacycle
show 16 more
Molecular Framework: Aromatic heteromonocyclic compounds
External Descriptors: Not Available

Drug created on July 31, 2007 07:10 / Updated on November 02, 2018 05:02