NPASS drugs

Drug Information

Drug ID:	NPD9759
Drug Name:	Urea
Molecular Formula:	CH4N2O
Canonical SMILES:	NC(=N)O
Standard InCHI:	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
Standard InCHIKey:	XSQUKJJJFZCRTK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9759

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	29424
0.1-0.2	1316
0.2-0.3	120
0.3-0.4	18
0.4-0.5	9
0.5-0.6	1
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC142330
Remote Similarity	0.6667	NPC20535

Drug Structure

External Identifiers

TTD	DIB007853; DIB016145
DrugBank	DB03904
ChEMBL	CHEMBL985
IUPHAR/BPS
PharmaGKB	PA451831
KEGG Drug	D00023
PubChem CID	1176; 31294
ChEBI	16199
CAS Number	57-13-6

Drug Properties

Molecular Weight	60.03
ALogP	-0.0745
MLogP	1.24
XLogP	-0.235
HDA	3
HBD	3
Rotatable Bonds	2
TPSA	70.1
RO5 Violation	0