EcoDrugPlus


Synonyms	Basdene Bentiuracil Benzylthiouracil NSC-39511 NSC-6508
Status
Molecule Category	UNKNOWN
ATC	H03BA03
UNII	PZ35LUM333
EPA CompTox	DTXSID30873587

Synonyms

Basdene

Bentiuracil

Benzylthiouracil

NSC-39511

NSC-6508

Status

Molecule Category

UNKNOWN

ATC

H03BA03

UNII

PZ35LUM333

EPA CompTox

DTXSID30873587


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


InChI Key	PNXBXCRWXNESOV-UHFFFAOYSA-N
Smiles	Oc1cc(Cc2ccccc2)nc(S)n1
InChI	InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)

InChI Key

PNXBXCRWXNESOV-UHFFFAOYSA-N

Smiles

Oc1cc(Cc2ccccc2)nc(S)n1

InChI

InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)

Property Name	Value
Molecular Formula	C11H10N2OS
Molecular Weight	218.28
AlogP	2.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	46.01
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H10N2OS

Molecular Weight

218.28

AlogP

2.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

46.01

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

15.0

Resources	Reference
ChEBI	134902
ChEMBL	CHEMBL1491306
DrugBank	DB13804
DrugCentral	339
FDA SRS	PZ35LUM333
PubChem	685814
SureChEMBL	SCHEMBL815137
ZINC	ZINC000008580452

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC


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).

BENZYLTHIOURACIL

Structure

Physicochemical Descriptors

Cross References