| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 19 | No |
Popular Name: Phenytoin Phenytoin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 113641-76-2 , 389-08-2 , 57-41-0 , 630-93-3 , 630-93-3, 57-41-0 , 630-93-3, 57-41-0 [phenytoin] , [57-41-0] , [630-93-3]
2,4-Imidazolidinedione, 5,5-diphenyl-
2,4-Imidazolidinedione, 5,5-diphenyl- (9CI)
2-hydroxy-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one
5,5-Diphenyl-2,4-imidazolidinedione
5,5-Diphenyl-imidazolidine-2,4-dione
5,5-Diphenylhydantoin (phenytoin)
5,5-Diphenylhydantoin Sodium Salt
5,5-Diphenylhydantoin sodium salt, 99%
5,5-Diphenylimidazolidin-2,4-dione
5,5-diphenylimidazolidine-2,4-dione
5,5-Dwufenylohydantoina [Polish]
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek
CPD000146393; Dilantin; SAM002548966
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS
Hydantoin, 5,5-diphenyl- (8CI)
InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19
PHENYTOIN (5,5-DIPHENYLHYDANTOIN)
sodium 2,5-dioxo-4,4-diphenylimidazolidin-1-ide
| 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) | 2.18 | 4.66 | -7.46 | 2 | 4 | 0 | 58 | 252.273 | 2 | ↓ |
| Mid Mid (pH 6-8) | 2.36 | 2.13 | -45.39 | 1 | 4 | -1 | 65 | 251.265 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 3.551 | Bitter DB |
| mechanism | . | ZereneX Building Blocks |
| Melting_Point | 293-298? | Alfa-Aesar |
| Melting_Point | 293-298° | Alfa-Aesar |
| Mp [°C] | 293.5 - 295 | Acros Organics |
| MP | 294 - 297 | Enamine Building Blocks |
| MP | 294...297 | Enamine Building Blocks |
| Mp [°C] | 295 - 298 | Acros Organics |
| ALOGPS_SOLUBILITY | 7.11e-02 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| biological_use | Anticonvulsant | IBScreen Bioactives |
| therap | anticonvulsant, antieleptic | MicroSource Spectrum |
| biological_use | Anticonvulsant | IBScreen Bioactives |
| Therapy | Anticonvulsant; anti-epileptic | SMDC MicroSource |
| biological_use | Antiepileptic (veterinary product) | IBScreen Bioactives |
| mechanism | Apparent motor cortex depressant | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Apparent primary site of action is motor-cortex where spread of seizure activity is inhibited | IBScreen Bioactives |
| UniProt Database Links | CP2C9_HUMAN; GGT3_HUMAN | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H317: May cause an allergic skin reaction; H351: Suspected of causing cancer; H361fd: Suspected of damaging fertility. Suspected of damaging the unborn child | Acros Organics |
| H phrase | H351: Suspected of causing cancer | Acros Organics |
| H phrase | H351: Suspected of causing cancer; H302: Harmful if swallowed; H361d: Suspected of damaging the unborn child | Acros Organics |
| mechanism | May promote neuronal sodium-efflux so stabilizing threshold against hyperexcitability caused by events capable of reducing membrane sodium gradient | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 207699420; 1 Sodium | NIH Clinical Collection via PubChem |
| P phrase | P281: Use personal protective equipment as required | Acros Organics |
| P phrase | P281: Use personal protective equipment as required; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective gloves/protective clothing/eye protection/face protection; P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R40: Limited evidence of a carcinogenic effect.; R43: May cause sensitisation by skin contact.; R62: Possible risk of impaired fertility.; R63: Possible risk of harm to the unborn child. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R40: Limited evidence of a carcinogenic effect.; R63: Possible risk of harm to the unborn child. | Acros Organics |
| Reactome Database Links | REACT_13729 | ChEBI |
| mechanism | Reduces posttetanic potentiation at synapses preventing cortical seizure foci from detonating adjacent cortical areas | IBScreen Bioactives |
| mechanism | Reduces the maximal activity of brain-stem centers responsible for the tonic-phase of grand-mal seizures | IBScreen Bioactives |
| S phrase | S36/37: Wear suitable protective clothing and gloves. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 207699420; SALT: 1 Sodium | NIH Clinical Collection via PubChem |
| Target | Sodium Channel | Selleck Chemicals |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6000 | 0.38 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 10000 | 0.37 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Xenobiotics |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.