| Entry |
|
|---|
| Name |
Nicotine bitartrate (USAN);
Nicotine bitartrate dihydrate |
|---|
| Formula |
(C4H6O6)2. C10H14N2. 2H2O
|
|---|
| Exact mass |
498.1697
|
|---|
| Mol weight |
498.44
|
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| Structure |
|
|---|
| Class |
Metabolizing enzyme substrate
DG01638 CYP2A6 substrate
Metabolizing enzyme inducer
DG01637 CYP1A2 inducer
|
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| Remark |
| Product (DG00994): | D03365<JP/US> |
|
|---|
| Efficacy |
Smoking cessation adjunct |
|---|
| Comment |
Treatment of smoking withdrawal syndrome
|
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| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Metabolism |
Enzyme: CYP2A6 [HSA: 1548]
|
|---|
| Interaction |
CYP induction: CYP1A2 [HSA: 1544]
|
|---|
| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
N NERVOUS SYSTEM
N07 OTHER NERVOUS SYSTEM DRUGS
N07B DRUGS USED IN ADDICTIVE DISORDERS
N07BA Drugs used in nicotine dependence
N07BA01 Nicotine
D05156 Nicotine bitartrate (USAN)
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01638 CYP2A6 substrate
DG00994 Nicotine
D05156 Nicotine bitartrate
Metabolizing enzyme inducer
DG01637 CYP1A2 inducer
DG00994 Nicotine
D05156 Nicotine bitartrate
Target-based classification of drugs [BR:br08310]
Ion channels
Ligand-gated ion channels
Acetylcholine (nicotinic)
CHRN
D05156 Nicotine bitartrate (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
Drug metabolizing enzymes
D05156
Drug groups [BR:br08330]
Metabolizing enzyme substrate
DG01638 CYP2A6 substrate
DG00994 Nicotine
Metabolizing enzyme inducer
DG01637 CYP1A2 inducer
DG00994 Nicotine
|
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| Other DBs |
|
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| KCF data |
ATOM 34
1 C8x C 2.8141 -6.0996
2 C8x C 2.8141 -7.5003
3 N5x N 4.0271 -8.2007
4 C8x C 5.2402 -7.5003
5 C8y C 5.2402 -6.0996
6 C8x C 4.0271 -5.3993
7 C1y C 6.4720 -5.3883
8 C1x C 7.7422 -5.9537
9 C1x C 8.6726 -4.9203
10 C1x C 7.9773 -3.7162
11 N1y N 6.6172 -4.0054
12 C1a C 5.5613 -3.0545
13 O6a O 11.2931 -5.2506
14 C6a C 12.5056 -5.9506
15 C1c C 13.7181 -5.2506
16 C1c C 14.9305 -5.9506
17 C6a C 16.1431 -5.2506
18 O6a O 17.3555 -5.9506
19 O6a O 12.5056 -7.3505
20 O1a O 13.7181 -3.8505
21 O1a O 14.9305 -7.3506
22 O6a O 16.1431 -3.8508
23 O0 O 22.8200 -5.8100
24 O6a O 11.2931 -5.2506
25 C6a C 12.5056 -5.9506
26 C1c C 13.7181 -5.2506
27 C1c C 14.9305 -5.9506
28 C6a C 16.1431 -5.2506
29 O6a O 17.3555 -5.9506
30 O6a O 16.1431 -3.8508
31 O1a O 14.9305 -7.3506
32 O1a O 13.7181 -3.8505
33 O6a O 12.5056 -7.3505
34 O0 O 22.8200 -5.8100
BOND 31
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 7 5 1 #Up
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 7 11 1
13 11 12 1
14 13 14 1
15 14 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 14 19 2
20 15 20 1 #Down
21 16 21 1 #Down
22 17 22 2
23 24 25 1
24 25 26 1
25 26 27 1
26 27 28 1
27 28 29 1
28 25 33 2
29 26 32 1 #Down
30 27 31 1 #Down
31 28 30 2
BRACKET 1 9.8700 -7.9800 9.8700 -2.7300
1 18.9000 -2.7300 18.9000 -7.9800
1 2
ORIGINAL 1 13 14 15 16 17 18 22 21 20 19
REPEAT 1 24 25 26 27 28 29 30 31 32 33
2 20.6500 -6.7900 20.6500 -4.9000
2 23.5200 -4.9000 23.5200 -6.7900
2 2
ORIGINAL 2 23
REPEAT 2 34
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