NPASS drugs

Drug Information

Drug ID:	NPD9728
Drug Name:	PEITC
Molecular Formula:	C9H9NS
Canonical SMILES:	S=C=NCCc1ccccc1
Standard InCHI:	"InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2"
Standard InCHIKey:	IZJDOKYDEWTZSO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9728

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	148908
0.1-0.2	58943
0.2-0.3	3501
0.3-0.4	339
0.4-0.5	42
0.5-0.6	2
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC605804
Remote Similarity	0.5455	NPC521306
Remote Similarity	0.5143	NPC311723

Drug Structure

External Identifiers

TTD	DIB011375
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	163.05
ALogP	0.3073
MLogP	2.23
XLogP	5.14
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	44.45
RO5 Violation	1