NPASS drugs

Drug Information

Drug ID:	NPD172
Drug Name:	Propyliodone
Molecular Formula:	C10H11I2NO3
Canonical SMILES:	CCCOC(=O)Cn1cc(I)c(=O)c(c1)I
Standard InCHI:	InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3
Standard InCHIKey:	ROSXARVHJNYYDO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD172

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	34
0.1-0.2	13441
0.2-0.3	14514
0.3-0.4	2742
0.4-0.5	148
0.5-0.6	10
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	0

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
Remote Similarity	0.6316	NPC281154
Remote Similarity	0.5714	NPC1591

Drug Structure

External Identifiers

TTD	DIB008609
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	446.88
ALogP	-0.31
MLogP	1.9
XLogP	3.267
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	46.61
RO5 Violation	0