EcoDrugPlus


Synonyms	Cb-103
Status
Molecule Category	Free-form
UNII	Q5BB91JL0V
EPA CompTox	DTXSID00370659

Synonyms

Cb-103

Status

Molecule Category

Free-form

UNII

Q5BB91JL0V

EPA CompTox

DTXSID00370659


InChI Key	WHIWGRCYMQLLAO-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1
InChI	InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3

InChI Key

WHIWGRCYMQLLAO-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1

InChI

InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3

Property Name	Value
Molecular Formula	C15H18N2O
Molecular Weight	242.32
AlogP	3.75
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	48.14
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H18N2O

Molecular Weight

242.32

AlogP

3.75

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

48.14

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

18.0

Resources	Reference
ChEMBL	CHEMBL1420319
DrugBank	DB15279
FDA SRS	Q5BB91JL0V
Guide to Pharmacology	10517
PubChem	2735289
SureChEMBL	SCHEMBL4638726
ZINC	ZINC000000152719

Resources

Reference

ChEMBL

CHEMBL1420319

DrugBank

DB15279

FDA SRS

Q5BB91JL0V

Guide to Pharmacology

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CB-103

Structure

Physicochemical Descriptors

Cross References