Compound - Results

Dihydroergotamine

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Information Structure
Name Dihydroergotamine
Synonyms
9,10-Dihydroergotamine
BRN 5720196
Dehydroergotamine
DHE
Dihidroergotamina
Dihydroergotamine
Dihydroergotaminum
Diidroergotamina
EINECS 208-123-3
Ergotamine, 9,10-dihydro-
ATC N02CA01
CID 3066
CAS 000511126
SMILES CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](CC8=CC=CC=C8)N6C5=O
Formula C33H37N5O5
Molweight 583.677
Atoms 43
LogP 2.2857
Rotatable Bonds 5
H-Bond Donors 0
H-Bond Acceptors 8
CYP interactions
NameRelationsReferences
3A4Substrate Inhibitor 12583687
umm
11996015
12583687
Extrarenal fraction 0.95
Elimination half-life 1.5h
Ergotamine

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Information Structure
Name Ergotamine
Synonyms
12-Hydroxy-2-methyl-5alpha-(phenylmethyl)ergotaman-3,6,18-trione
4-25-00-00964 (Beilstein Handbook Reference)
BRN 0078890
EINECS 204-023-9
Ergonsvine
Ergotaman-3,6,18-trione, 12-hydroxy-2-methyl-5-(phenylmethyl)-, (5alpha)-
Ergotamin
Ergotamina
Ergotamine
Ergotaminum
HSDB 4076
NSC 95090
ATC N02CA02
CID 11954224
CAS 000113155
SMILES CN1C[C@@H](C=C2[C@H]1CC3=CNC4=C3C2=CC=C4)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](CC8=CC=CC=C8)N6C5=O
Formula C33H35N5O5
Molweight 581.661
Atoms 47
LogP 2.1954
Rotatable Bonds 5
H-Bond Donors 0
H-Bond Acceptors 8
CYP interactions
NameRelationsReferences
1A2Substrate 12028322
3A4Substrate Inhibitor 12583687
umm
12583687
11205892
Extrarenal fraction 0.5
Elimination half-life 20h
Methysergide

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Information Structure
Name Methysergide
Synonyms
(+)-9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8beta-carboxamide
(+)-N-(1-(Hydroxymethyl)propyl)-1-methyl-D-lysergamide
1-Methyl-D-lysergic Acid Butanolamide
1-Methyl-dextro-lysergic Acid (+)-1-hydroxy-2-butylamide
1-Methyllysergic Acid Butanolamide
1-Methylmethylergonovine
9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8-carboxamide
BRN 0765985
Deseril
Desernil
Desernyl
Deseryl
EINECS 206-644-0
Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl-, (8beta)-
Ergoline-8beta-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl-
HSDB 3237
Lysergamide, N-(1-(hydroxymethyl)propyl)-1-methyl-, D-
Methyllysergic Acid Butanolamide
Methysergid
Methysergide
Methysergidum
Metisergide
Metisergido
N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide
N-(alpha-(Hydroxymethyl)propyl)-1-methyl-dextro-lysergamide
UML 491
ATC N02CA04
CID 4163
CAS 000361375
SMILES CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CN(C)C4=CC=CC(C2=C1)=C34
Formula C21H27N3O2
Molweight 353.458
Atoms 26
LogP 2.7133
Rotatable Bonds 4
H-Bond Donors 0
H-Bond Acceptors 4
Extrarenal fraction 0.9
Elimination half-life 0.75h
Lisuride

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Information Structure
Name Lisuride
Synonyms
EINECS 241-925-1
Lisurid
Lisurida
Lisuride
Lisuridum
Lysuride
N-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea
ATC G02CB02
N02CA07
N04BC10
CID 28864
CAS 018016803
Drugbank ID DB00589
TTD Drug ID DNC001251
SMILES CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(C2=C1)=C34
Formula C20H26N4O
Molweight 338.447
Atoms 27
LogP 3.1702
Rotatable Bonds 5
H-Bond Donors 0
H-Bond Acceptors 4
CYP interactions
NameRelationsReferences
2D6Substrate 8666035
3A4Substrate 8666035
8666035
Extrarenal fraction 1
Elimination half-life 2h