EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6A839B2HYS
EPA CompTox	DTXSID90144068

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6A839B2HYS

EPA CompTox

DTXSID90144068


InChI Key	GTVPOLSIJWJJNY-UHFFFAOYSA-N
Smiles	CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO
InChI	InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

InChI Key

GTVPOLSIJWJJNY-UHFFFAOYSA-N

Smiles

CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO

InChI

InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

Property Name	Value
Molecular Formula	C15H18N6O1
Molecular Weight	298.15
AlogP	0.8
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	91.12
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H18N6O1

Molecular Weight

298.15

AlogP

0.8

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

91.12

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	101622-51-9
NORMAN SUSDAT
FDA SRS	6A839B2HYS
PubChem	4592
ChemSpider	4431.0

Resources

Reference

CAS NUMBER

101622-51-9

NORMAN SUSDAT

FDA SRS

6A839B2HYS

PubChem

4592

ChemSpider

4431.0

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...

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

Last update: Monday, 3 November 2025

OLOMOUCINE

Structure

Physicochemical Descriptors

Cross References