NPASS drugs

Drug Information

Drug ID:	NPD1267
Drug Name:	Ticlopidine
Molecular Formula:	C14H14ClNS
Canonical SMILES:	Clc1ccccc1CN1CCc2c(C1)ccs2
Standard InCHI:	InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
Standard InCHIKey:	PHWBOXQYWZNQIN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1267

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	684
0.1-0.2	8458
0.2-0.3	11754
0.3-0.4	8361
0.4-0.5	1477
0.5-0.6	139
0.6-0.7	17
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	0.6606	NPC104070
Remote Similarity	0.6525	NPC120203
Remote Similarity	0.6476	NPC98976
Remote Similarity	0.6429	NPC148231
Remote Similarity	0.6415	NPC271642
Remote Similarity	0.6293	NPC470926
Remote Similarity	0.6283	NPC258046
Remote Similarity	0.626	NPC469974
Remote Similarity	0.625	NPC169016
Remote Similarity	0.6226	NPC299134
Remote Similarity	0.6147	NPC12857
Remote Similarity	0.6102	NPC473661
Remote Similarity	0.605	NPC322040
Remote Similarity	0.6018	NPC474088
Remote Similarity	0.6016	NPC11466
Remote Similarity	0.6	NPC5324
Remote Similarity	0.6	NPC329430
Remote Similarity	0.5981	NPC244738
Remote Similarity	0.5957	NPC473417
Remote Similarity	0.5877	NPC125549
Remote Similarity	0.5841	NPC231986
Remote Similarity	0.584	NPC291610
Remote Similarity	0.584	NPC239854
Remote Similarity	0.5814	NPC77294
Remote Similarity	0.5812	NPC17497
Remote Similarity	0.5812	NPC305602
Remote Similarity	0.581	NPC52330
Remote Similarity	0.5804	NPC8981
Remote Similarity	0.5794	NPC219246
Remote Similarity	0.5794	NPC471310
Remote Similarity	0.5785	NPC300455
Remote Similarity	0.5752	NPC195713
Remote Similarity	0.5748	NPC328877
Remote Similarity	0.5735	NPC320656
Remote Similarity	0.5678	NPC53492
Remote Similarity	0.5676	NPC139658
Remote Similarity	0.5667	NPC166487
Remote Similarity	0.5648	NPC105991
Remote Similarity	0.5625	NPC98269
Remote Similarity	0.5625	NPC325662
Remote Similarity	0.5616	NPC130655
Remote Similarity	0.5614	NPC475573
Remote Similarity	0.5614	NPC475289
Remote Similarity	0.561	NPC108339
Remote Similarity	0.5603	NPC119677

Drug Structure

External Identifiers

TTD	DAP000723
DrugBank	DB00208
ChEMBL	CHEMBL833
IUPHAR/BPS	7307
PharmaGKB	PA451686
KEGG Drug
PubChem CID	5472
ChEBI	9588
CAS Number	55142-85-3

Drug Properties

Molecular Weight	263.05
ALogP	1.0949
MLogP	2.67
XLogP	4.08
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	31.48
RO5 Violation	0