NPASS drugs

Drug Information

Drug ID:	NPD532
Drug Name:
Molecular Formula:	C11H14N2S
Canonical SMILES:	CN1CCCN=C1/C=C/c1cccs1
Standard InCHI:	InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+
Standard InCHIKey:	YSAUAVHXTIETRK-AATRIKPKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD532

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	1771
0.1-0.2	10240
0.2-0.3	14869
0.3-0.4	3564
0.4-0.5	384
0.5-0.6	51
0.6-0.7	8
0.7-0.8	3
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	0.73	NPC166487
Intermediate Similarity	0.7087	NPC300455
Intermediate Similarity	0.7009	NPC11466
Remote Similarity	0.6907	NPC471376
Remote Similarity	0.6822	NPC120203
Remote Similarity	0.6739	NPC105991
Remote Similarity	0.6489	NPC470796
Remote Similarity	0.6239	NPC190955
Remote Similarity	0.6211	NPC470795
Remote Similarity	0.6087	NPC469974
Remote Similarity	0.604	NPC8981
Remote Similarity	0.598	NPC195713
Remote Similarity	0.5784	NPC299367
Remote Similarity	0.575	NPC164802
Remote Similarity	0.566	NPC307163
Remote Similarity	0.561	NPC475013

Drug Structure

External Identifiers

TTD	DIB016508
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	206.09
ALogP	0.0884
MLogP	2.34
XLogP	3.052
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	43.84
RO5 Violation	0