EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	B7XF2TD73C
EPA CompTox	DTXSID30176606

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

B7XF2TD73C

EPA CompTox

DTXSID30176606


InChI Key	KMTLSXAXTLQBKJ-UHFFFAOYSA-N
Smiles	O.CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1.CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1
InChI	InChI=1S/2C15H14N4O.H2O/c21-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;/h22-3,6-8,10H,4-5H2,1H3,(H,18,20);1H2

InChI Key

KMTLSXAXTLQBKJ-UHFFFAOYSA-N

Smiles

O.CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1.CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1

InChI

InChI=1S/2C15H14N4O.H2O/c2*1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;/h2*2-3,6-8,10H,4-5H2,1H3,(H,18,20);1H2

Property Name	Value
Molecular Formula	C30H30N8O3
Molecular Weight	550.24
AlogP	5.25
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	154.72
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C30H30N8O3

Molecular Weight

550.24

AlogP

5.25

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

154.72

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	220988-26-1
NORMAN SUSDAT
FDA SRS	B7XF2TD73C

Resources

Reference

CAS NUMBER

220988-26-1

NORMAN SUSDAT

FDA SRS

B7XF2TD73C

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

NEVIRAPINE HEMIHYDRATE

Structure

Physicochemical Descriptors

Cross References