| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 18 | Yes |
Popular Name: Carbamazepine Carbamazepine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 298-46-4 , [298-46-4]
2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carboxamide
298-46-4; C06868; Carbamazepine
298-46-4; Carbamazepine (JP16/USP/INN); D00252; Equetro (TN); Tegretol (TN)
298-46-4; Carbamazepine; Prestwick_104
298-46-4; CPD001227191; Carbamazepine; SAM002264603
5-Carbamoyl-5H-dibenz(b,f)azepine
5-Carbamoyl-5H-dibenzo(b,f)azepine
5-Carbamoyl-5H-dibenz[b,f]azepine
5-Carbamoyldibenzo(b,f)azepine
5-Carbamyl-5H-dibenzo(b,f)azepine
5H-Dibenz(b,f)azepine-5-carboxamide
5H-dibenzo[b,f]azepine-5-carboxamide
5H-Dibenz[b,f]azepine-5- carboxamide
5H-Dibenz[b,f]azepine-5-carboxamide
benzo[b][1]benzazepine-11-carboxamide
carbamazepina; carbamazepine; carbamazepinum
Carbamazepine [USAN:INN:BAN:JAN]
CPD001227191; Carbamazepine; SAM002264603
Dibenzo[b,f]azepine-5-carboxylic acid amide
| 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) | 2.84 | 6.95 | -10.42 | 2 | 3 | 0 | 48 | 236.274 | 0 | ↓ |
| Ref Reference (pH 7) | 2.60 | 5.58 | -25.52 | 3 | 3 | 1 | 51 | 237.282 | 1 | ↓ |
| Mid Mid (pH 6-8) | 2.60 | 5.16 | -7.11 | 2 | 3 | 0 | 49 | 236.274 | 1 | ↓ |
| Mid Mid (pH 6-8) | 2.60 | 4.97 | -7.87 | 2 | 3 | 0 | 49 | 236.274 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | . | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 1.52e-01 g/l | DrugBank-approved |
| MP | 16 - 18 | Enamine Building Blocks |
| MP | 16...18 | Enamine Building Blocks |
| Mp [°C] | 189 - 192 | Acros Organics |
| MP | 191 | TCI |
| UniProt Database Links | 1A31_HUMAN; E2AK1_RAT | ChEBI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 97% | APIChem |
| therap | analgesic, anticonvulsant | MicroSource Spectrum |
| Therapy | Analgesic; anticonvulsant | SMDC Iconix |
| biological_use | Anticonvulsant | IBScreen Bioactives |
| mechanism | Apparent mode of action: posttetanic potentiation inhibitor | IBScreen Bioactives IBScreen Bioactives |
| Target | Autophagy,Sodium Channel | Selleck Chemicals |
| Indications | epilepsy | KeyOrganics Bioactives |
| mechanism | Exact mechanism unknown. | IBScreen Bioactives |
| H phrase | H317: May cause an allergic skin reaction | Acros Organics |
| H phrase | H317: May cause an allergic skin reaction; H302: Harmful if swallowed; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-7537 | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing; P342 + P311: If experiencing respiratory symptoms: Call a POISON CENTER or doctor/physician; P301+ P312: IF SWALLOWED: Call a | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R42/43: May cause sensitisation by inhalation and skin contact. | Acros Organics |
| mechanism | Reduces polysynaptic responses | IBScreen Bioactives |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; S24: Avoid contact with skin.; S37: Wear suitable gloves. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-7537 | NIH Clinical Collection via PubChem |
| biological_use | Used to treat trigeminal neuralgia | IBScreen Bioactives IBScreen Bioactives |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.