EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70443142

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70443142


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


InChI Key	AKQDXNFPEFHRLS-UHFFFAOYSA-N
Smiles	OCc1nn(Cc2ccccc2)c2ccccc12
InChI	InChI=1S/C15H14N2O/c18-11-14-13-8-4-5-9-15(13)17(16-14)10-12-6-2-1-3-7-12/h1-9,18H,10-11H2

InChI Key

AKQDXNFPEFHRLS-UHFFFAOYSA-N

Smiles

OCc1nn(Cc2ccccc2)c2ccccc12

InChI

InChI=1S/C15H14N2O/c18-11-14-13-8-4-5-9-15(13)17(16-14)10-12-6-2-1-3-7-12/h1-9,18H,10-11H2

Property Name	Value
Molecular Formula	C15H14N2O1
Molecular Weight	238.11
AlogP	2.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	38.05
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H14N2O1

Molecular Weight

238.11

AlogP

2.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

38.05

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	131427-21-9
NORMAN SUSDAT
PubChem	10657568
ChemSpider	8832923.0

Resources

Reference

CAS NUMBER

131427-21-9

NORMAN SUSDAT

PubChem

10657568

ChemSpider

8832923.0


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).

(1-BENZYL-1H-INDAZOL-3-YL)METHANOL

Structure

Physicochemical Descriptors

Cross References