Structure

InChI Key LXNHXLLTXMVWPM-UHFFFAOYSA-N
Smile Cc1ncc(CO)c(CO)c1O
InChI
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11NO3
Molecular Weight 169.18
AlogP 0.08
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 73.58
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Movement Disorders 3 D009069 ClinicalTrials
Hand-Foot Syndrome 3 D060831 ClinicalTrials
Non-alcoholic Fatty Liver Disease 3 D065626 ClinicalTrials
Tuberculosis 3 D014376 ClinicalTrials
Spasms, Infantile 3 D013036 ClinicalTrials
Alzheimer Disease 3 D000544 ClinicalTrials
Myocardial Infarction 2 D009203 ClinicalTrials
Attention Deficit Disorder with Hyperactivity 2 D001289 ClinicalTrials
Tuberculosis, Pulmonary 2 D014397 ClinicalTrials
Myocardial Ischemia 2 D017202 ClinicalTrials
HIV Infections 2 D015658 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Heart Failure 2 D006333 ClinicalTrials
Atherosclerosis 2 D050197 ClinicalTrials
Psychotic Disorders 2 D011618 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Epilepsy 2 D004827 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Pulmonary Alveolar Proteinosis 1 D011649 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

MCS

Salt
Mixture
Mixture
Mixture

Cross References

Resources Reference
CAS NUMBER 65-23-6
ChEBI 16709
ChEMBL CHEMBL1364
DrugBank DB00165
DrugCentral 2836
EPA CompTox DTXSID4023541
FDA SRS KV2JZ1BI6Z
Human Metabolome Database HMDB0000239
KEGG C00314
PDB UEG
PharmGKB PA451897
PubChem 1054
SureChEMBL SCHEMBL3506
ZINC ZINC000000049154