CHLOPHEDIANOL


Synonyms	Antitussin Chlophedianol Clofedanol NSC-113595 Tussistop
Status
Molecule Category	UNKNOWN
UNII	42C50P12AP
EPA CompTox	DTXSID4022789


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	WRCHFMBCVFFYEQ-UHFFFAOYSA-N
Smiles	CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
InChI	InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H20ClNO
Molecular Weight	289.81
AlogP	3.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	23.47
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	20.0

Cross References

Resources	Reference
ChEBI	135207
ChEMBL	CHEMBL1201313
DrugBank	DB04837
DrugCentral	585
FDA SRS	42C50P12AP
Human Metabolome Database	HMDB0015585
Guide to Pharmacology	7324
PharmGKB	PA164748134
PubChem	2795
SureChEMBL	SCHEMBL29734

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).