NPASS drugs

Drug Information

Drug ID:	NPD1672
Drug Name:	Tipepidine
Molecular Formula:	C15H17NS2
Canonical SMILES:	CN1CCCC(=C(c2cccs2)c2cccs2)C1
Standard InCHI:	InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3
Standard InCHIKey:	JWIXXNLOKOAAQT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1672

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	361
0.1-0.2	6484
0.2-0.3	14237
0.3-0.4	8504
0.4-0.5	1147
0.5-0.6	131
0.6-0.7	23
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	0.7573	NPC120203
Intermediate Similarity	0.7527	NPC8981
Intermediate Similarity	0.7447	NPC195713
Remote Similarity	0.6944	NPC11466
Remote Similarity	0.6731	NPC166487
Remote Similarity	0.6698	NPC300455
Remote Similarity	0.6667	NPC105991
Remote Similarity	0.6574	NPC175376
Remote Similarity	0.6505	NPC148231
Remote Similarity	0.6449	NPC473661
Remote Similarity	0.6421	NPC470796
Remote Similarity	0.6337	NPC231986
Remote Similarity	0.6337	NPC471376
Remote Similarity	0.6283	NPC472171
Remote Similarity	0.6228	NPC472172
Remote Similarity	0.6214	NPC104070
Remote Similarity	0.6214	NPC474088
Remote Similarity	0.6174	NPC469974
Remote Similarity	0.6162	NPC271642
Remote Similarity	0.6146	NPC470795
Remote Similarity	0.614	NPC173019
Remote Similarity	0.614	NPC24122
Remote Similarity	0.6061	NPC98976
Remote Similarity	0.6055	NPC470926
Remote Similarity	0.6022	NPC22627
Remote Similarity	0.602	NPC244738
Remote Similarity	0.5882	NPC299367
Remote Similarity	0.5876	NPC5324
Remote Similarity	0.5849	NPC169016
Remote Similarity	0.5842	NPC139658
Remote Similarity	0.5833	NPC17497
Remote Similarity	0.5833	NPC53492
Remote Similarity	0.5833	NPC305602
Remote Similarity	0.5833	NPC52330
Remote Similarity	0.58	NPC299134
Remote Similarity	0.5785	NPC190955
Remote Similarity	0.5769	NPC475573
Remote Similarity	0.5769	NPC475289
Remote Similarity	0.5763	NPC472170
Remote Similarity	0.5755	NPC307163
Remote Similarity	0.5741	NPC258046
Remote Similarity	0.5728	NPC12857
Remote Similarity	0.568	NPC221877
Remote Similarity	0.568	NPC32356
Remote Similarity	0.5652	NPC469807
Remote Similarity	0.563	NPC328877
Remote Similarity	0.563	NPC473417
Remote Similarity	0.5614	NPC329430
Remote Similarity	0.5607	NPC472169

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	275.08
ALogP	1.1709
MLogP	2.78
XLogP	3.543
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	59.72
RO5 Violation	0