EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240980

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240980


InChI Key	OAXARIFQDZZRGL-UHFFFAOYSA-N
Smiles	COC1=C2C=CC=C3C(=O)N(CC(C)(C)CN)C(=O)C(C=C1)=C23
InChI	InChI=1S/C18H20N2O3/c1-18(2,9-19)10-20-16(21)12-6-4-5-11-14(23-3)8-7-13(15(11)12)17(20)22/h4-8H,9-10,19H2,1-3H3

InChI Key

OAXARIFQDZZRGL-UHFFFAOYSA-N

Smiles

COC1=C2C=CC=C3C(=O)N(CC(C)(C)CN)C(=O)C(C=C1)=C23

InChI

InChI=1S/C18H20N2O3/c1-18(2,9-19)10-20-16(21)12-6-4-5-11-14(23-3)8-7-13(15(11)12)17(20)22/h4-8H,9-10,19H2,1-3H3

Property Name	Value
Molecular Formula	C18H20N2O3
Molecular Weight	312.15
AlogP	2.43
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	72.63
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H20N2O3

Molecular Weight

312.15

AlogP

2.43

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

72.63

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	94200-38-1
NORMAN SUSDAT
PubChem	44147142
ChemSpider	21167091.0

Resources

Reference

CAS NUMBER

94200-38-1

NORMAN SUSDAT

PubChem

44147142

ChemSpider

21167091.0

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...

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Last update: Monday, 3 November 2025

2-(3-AMINO-2,2-DIMETHYLPROPYL)-6-METHOXY-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References