| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 17 | Yes |
Popular Name: Methylphenidate hydrochloride Methylphenidate hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 113-45-1 , 298-59-9 , 298-59-9, 113-45-1(base)
.alpha.-Phenyl-2-piperidineacetic acid methyl ester
113-45-1; C07196; Methylphenidate
113-45-1; D04999; Daytrana (TN); Methylphenidate (USAN/INN)
2-Piperidineacetic acid, .alpha.-phenyl-, methyl ester
2-Piperidineacetic acid, alpha-phenyl-, methyl ester
alpha-Phenyl-2-piperidineacetic acid methyl ester
alpha-Phenyl-alpha-(2-piperidyl)acetic acid methyl ester
Methyl (2-phenyl-2-(2-piperidyl)acetate)
Methyl 2-phenyl-2-(piperidin-2-yl)acetate
Methyl 2-phenyl-2-(piperidin-2-yl)acetate hydrochloride
methyl 2-phenyl-2-piperidin-2-ylacetate
Methyl alpha-phenyl-alpha-(2-piperidyl)acetate
Methyl alpha-phenyl-alpha-2-piperidinylacetate
methyl phenyl(piperidin-2-yl)acetate
METHYLPHENIDATE (SEE ALSO: METHYLPHENIDATE HYDROCHLORIDE, CAS 298-59-9, NTPNO 10266-R)
methylphenidate; methylphenidatum; metilfenidato
Methylphenidylacetate hydrochloride
USAN); Methylphenidate HCl (FDA
USAN); Methylphenidate HCl (JAN
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.28 | 7.54 | -38.95 | 2 | 3 | 1 | 43 | 234.319 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.82e-01 g/l | DrugBank-approved |
| Therapy | CNS stimulant | SMDC Pharmakon |
| UniProt Database Links | EST1_HUMAN | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 660 | 0.51 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 79 | 0.58 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1200 | 0.49 | Binding ≤ 10μM |
| SC6A4-3-E | Serotonin Transporter (cluster #3 Of 4), Eukaryotic | Eukaryotes | 5100 | 0.44 | Binding ≤ 10μM |
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 51 | 0.60 | Functional ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 20 | 0.63 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 438 | 0.52 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 876 | 0.50 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 121.7 | 0.57 | Binding ≤ 1μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 83 | 0.58 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 788 | 0.50 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 121.7 | 0.57 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 83 | 0.58 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 788 | 0.50 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 5100 | 0.44 | Binding ≤ 10μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 19.9 | 0.63 | Functional ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 51 | 0.60 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1468 | 0.48 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| Na+/Cl- dependent neurotransmitter transporters |
