| Entry |
|
|---|
| Name |
Caffeine (USP);
Anhydrous caffeine (JP18);
Anhydrous caffeine (TN);
Respia (TN) |
|---|
| Formula |
C8H10N4O2
|
|---|
| Exact mass |
194.0804
|
|---|
| Mol weight |
194.1906
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Source |
Coffea arabica [TAX: 13443]
|
|---|
| Class |
Respiratory system agent
DG01616 Xanthine derivative
DG01612 Xanthine-type central nervous system stimulant
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG02855 CYP2E1 substrate
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
|
|---|
| Remark |
| Therapeutic category: | 2115 |
| Product (DG00974): | D00528<JP> D01453<JP> D07603<US> |
| Product (mixture): | D02409<JP> D03976<JP> D04044<JP> D04046<JP> D07585<JP> D07600<US> D07611<JP> D11849<US> D11850<US> D11851<US> D11859<US> D11860<US> D12295<US> |
|
|---|
| Efficacy |
Stimulant (central), Adenosine receptor antagonist, Phosphodiesterase inhibitor |
|---|
| Comment |
Xanthine derivative
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
| hsa04270 | Vascular smooth muscle contraction |
|
|---|
| Metabolism |
Enzyme: CYP1A2 [HSA: 1544]; CYP3A4 [HSA: 1576], CYP2E1 [HSA: 1571]
|
|---|
| Interaction |
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
D DERMATOLOGICALS
D11 OTHER DERMATOLOGICAL PREPARATIONS
D11A OTHER DERMATOLOGICAL PREPARATIONS
D11AX Other dermatologicals
D11AX26 Caffeine
D00528 Caffeine (USP) <JP>
N NERVOUS SYSTEM
N06 PSYCHOANALEPTICS
N06B PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
N06BC Xanthine derivatives
N06BC01 Caffeine
D00528 Caffeine (USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
2 Agents affecting individual organs
21 Cardiovascular agents
211 Cardiotonics
2115 Caffeines
D00528 Caffeine (USP); Anhydrous caffeine (JP18)
Classification of Japanese OTC drugs [BR:br08313]
Agents for nervous and sensory systems
05 Alertness drug
D00528 Caffeine (USP)
Risk category of Japanese OTC drugs [BR:br08312]
Third-class OTC drugs
Inorganic and organic chemicals
Anhydrous caffeine
D00528 Caffeine (USP)
Drug groups [BR:br08330]
Respiratory system agent
DG01616 Xanthine derivative
DG01612 Xanthine-type central nervous system stimulant
DG00974 Caffeine
D00528 Caffeine
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG00974 Caffeine
D00528 Caffeine
DG02855 CYP2E1 substrate
DG00974 Caffeine
D00528 Caffeine
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00974 Caffeine
D00528 Caffeine
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adenosine
ADORA1
D00528 Caffeine (USP) <JP>
ADORA2A
D00528 Caffeine (USP) <JP>
Enzymes
Hydrolases (EC3)
Phosphodiesterases
PDE
D00528 Caffeine (USP) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
Chemicals
D00528 Anhydrous caffeine
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D00528
Rx-to-OTC switch list in the USA [br08315.html]
D00528
Drug groups [BR:br08330]
Respiratory system agent
DG01616 Xanthine derivative
DG01612 Xanthine-type central nervous system stimulant
DG00974 Caffeine
Metabolizing enzyme substrate
DG01892 CYP1A2 substrate
DG00974 Caffeine
DG02855 CYP2E1 substrate
DG00974 Caffeine
DG01633 CYP3A/CYP3A4 substrate
DG02913 CYP3A4 substrate
DG00974 Caffeine
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 14
1 C8y C 26.6863 -18.2225
2 C8y C 26.6863 -19.6480
3 C8y C 27.8899 -17.5154
4 N4y N 25.3833 -17.7901
5 N4y N 27.8899 -20.3317
6 N5x N 25.3833 -20.0805
7 N4y N 29.1110 -18.2517
8 O5x O 27.8899 -16.1365
9 C8x C 24.5654 -18.9469
10 C1a C 24.9509 -16.4637
11 C8y C 29.1110 -19.5955
12 C1a C 27.8899 -21.7632
13 C1a C 30.3322 -17.5681
14 O5x O 30.3613 -20.2967
BOND 15
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 2
8 4 9 1
9 4 10 1
10 5 11 1
11 5 12 1
12 7 13 1
13 11 14 2
14 6 9 2
15 7 11 1
|
|---|
