NPASS drugs

Drug Information

Drug ID:	NPD9402
Drug Name:	etrabamine
Molecular Formula:	C8H12N2S
Canonical SMILES:	CNC1CCc2c(C1)scn2
Standard InCHI:	InChI=1S/C8H12N2S/c1-9-6-2-3-7-8(4-6)11-5-10-7/h5-6,9H,2-4H2,1H3
Standard InCHIKey:	YDSVAKPJAOSZJA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9402

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	1661
0.1-0.2	22514
0.2-0.3	4085
0.3-0.4	1959
0.4-0.5	622
0.5-0.6	40
0.6-0.7	8
0.7-0.8	1
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
Intermediate Similarity	0.7018	NPC162460
Remote Similarity	0.6493	NPC287895
Remote Similarity	0.6471	NPC125076
Remote Similarity	0.6471	NPC189436
Remote Similarity	0.6471	NPC150950
Remote Similarity	0.6241	NPC329165
Remote Similarity	0.6197	NPC320833
Remote Similarity	0.6197	NPC317197
Remote Similarity	0.6029	NPC273714
Remote Similarity	0.5849	NPC148983
Remote Similarity	0.5811	NPC320863
Remote Similarity	0.5797	NPC69277
Remote Similarity	0.5758	NPC164228
Remote Similarity	0.5755	NPC151779
Remote Similarity	0.5613	NPC161108

Drug Structure

External Identifiers

TTD	DIB007775
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	168.07
ALogP	0.4453
MLogP	2.01
XLogP	1.001
HDA	2
HBD	1
Rotatable Bonds	2
TPSA	53.16
RO5 Violation	0