Compound - Results

Caffeine

Java required.


Information Structure
Name Caffeine
Synonyms
1,3,7-Trimethyl-2,6-dioxopurine
1,3,7-Trimethylxanthine
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
5-26-13-00558 (Beilstein Handbook Reference)
AI3-20154
Alert-pep
Anhydrous Caffeine
BRN 0017705
Cafamil
Cafecon
Cafeina
Caffedrine
Caffein
Caffeina
Caffeine
Caffeine (natural)
Caffeine, Anhydrous
Caffeine, Synthetic
Caffine
Cafipel
CCRIS 1314
Coffein
Coffeine
Coffeinum
Dexitac
EINECS 200-362-1
Eldiatric C
FEMA No. 2224
Guaranine
HSDB 36
Kofein
Koffein
Mateina
Methyltheobromide
Methyltheobromine
Methylxanthine Theophylline
NCI-C02733
Nix Nap
NO-Doz
Nodaca
NSC 5036
Organex
Quick-Pep
RefreshN
Stim
Thein
Theine
Theobromine, 1-methyl-
Theophylline, 7-methyl
Tirend
Vivarin
Xanthine, 1,3,7-trimethyl
ATC N06BC01
CID 2519
CAS 000058082
Drugbank ID DB00201
TTD Drug ID DAP000099
Herbal origin Green Tea
Tea leaves
SMILES CN1C=NC2=C1C(=O)N(C)C(=O)N2C
Formula C8H10N4O2
Molweight 194.191
Atoms 14
LogP -1.0293
Rotatable Bonds 0
H-Bond Donors 0
H-Bond Acceptors 3
CYP interactions
NameRelationsReferences
1A1Inhibitor 8474022
1A2Substrate Inhibitor 8474022
14586384
umm
9351907
8818577
9152602
9855065
11990081
15659567
15529418
9764962
10942180
106341
1B1Substrate 9152602
2C8Substrate umm
2C9Substrate umm
2D6Substrate umm
2E1Substrate umm
8204093
3A4Substrate Inhibitor umm
8675160
8857078
15997229
10076532
medicine.iupui.edu/flockhart
3A5Substrate medicine.iupui.edu/flockhart
3A7Substrate medicine.iupui.edu/flockhart
Phase2 interactions
NameReferences
NAT 1394840,
9525538,
8354022,
16405939,
11596199,
7954461,
11393735,
20641098,
10027663,
8877060
Transporter
AC-No.NameReferences
Q7Z2H8Proton-coupled amino acid transporter 117498647
Extrarenal fraction 1.0
Elimination half-life 5.0h
Propentofylline

Java required.


Information Structure
Name Propentofylline
Synonyms
3,7-Dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6-dione
5-26-14-00082 (Beilstein Handbook Reference)
Albert-285
BRN 1156290
Hextol
HOE-285
HWA 285
Karsivan
Propentofylina
Propentofylline
Propentofyllinum
Propentophylline
ATC N06BC02
CID 4938
CAS 055242552
SMILES CCCN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C
Formula C15H22N4O3
Molweight 306.36
Atoms 22
LogP 1.066
Rotatable Bonds 7
H-Bond Donors 0
H-Bond Acceptors 4
Transporter
AC-No.NameReferences
Q7Z2H8Proton-coupled amino acid transporter 117498647