NPASS drugs

Drug Information

Drug ID:	NPD2587
Drug Name:	Thenalidine
Molecular Formula:	C17H22N2S
Canonical SMILES:	CN1CCC(CC1)N(c1ccccc1)Cc1cccs1
Standard InCHI:	InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3
Standard InCHIKey:	KLOHYVOVXOUKQI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2587

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	609
0.1-0.2	10809
0.2-0.3	12874
0.3-0.4	4256
0.4-0.5	1929
0.5-0.6	381
0.6-0.7	29
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	0.7478	NPC328877
Intermediate Similarity	0.7456	NPC291610
Intermediate Similarity	0.7252	NPC473417
Remote Similarity	0.6831	NPC320863
Remote Similarity	0.6767	NPC273714
Remote Similarity	0.6752	NPC120203
Remote Similarity	0.6693	NPC218710
Remote Similarity	0.6577	NPC229477
Remote Similarity	0.6545	NPC134825
Remote Similarity	0.65	NPC11466
Remote Similarity	0.6496	NPC287895
Remote Similarity	0.6391	NPC475915
Remote Similarity	0.6277	NPC69277
Remote Similarity	0.6232	NPC151779
Remote Similarity	0.623	NPC326792
Remote Similarity	0.619	NPC20322
Remote Similarity	0.6168	NPC66775
Remote Similarity	0.6154	NPC187036
Remote Similarity	0.6154	NPC296163
Remote Similarity	0.6129	NPC474430
Remote Similarity	0.6121	NPC297532
Remote Similarity	0.609	NPC313449
Remote Similarity	0.609	NPC192209
Remote Similarity	0.609	NPC31651
Remote Similarity	0.6061	NPC288232
Remote Similarity	0.6045	NPC264580
Remote Similarity	0.6039	NPC161108
Remote Similarity	0.6032	NPC313362
Remote Similarity	0.6016	NPC164802
Remote Similarity	0.6016	NPC75496
Remote Similarity	0.6	NPC476950
Remote Similarity	0.6	NPC476140
Remote Similarity	0.5966	NPC470926
Remote Similarity	0.5932	NPC315403
Remote Similarity	0.5929	NPC252794
Remote Similarity	0.5909	NPC148592
Remote Similarity	0.5903	NPC130655
Remote Similarity	0.5896	NPC313673
Remote Similarity	0.5891	NPC302790
Remote Similarity	0.5887	NPC145754
Remote Similarity	0.5882	NPC321617
Remote Similarity	0.587	NPC265605
Remote Similarity	0.587	NPC182570
Remote Similarity	0.587	NPC48564
Remote Similarity	0.5868	NPC300455
Remote Similarity	0.5867	NPC473868
Remote Similarity	0.5867	NPC63157
Remote Similarity	0.5865	NPC473901
Remote Similarity	0.5818	NPC301874
Remote Similarity	0.58	NPC59084
Remote Similarity	0.5789	NPC307456
Remote Similarity	0.5778	NPC125416
Remote Similarity	0.5774	NPC164228
Remote Similarity	0.5772	NPC130251
Remote Similarity	0.5766	NPC226143
Remote Similarity	0.5763	NPC43655
Remote Similarity	0.576	NPC213774
Remote Similarity	0.575	NPC166487
Remote Similarity	0.5741	NPC271732
Remote Similarity	0.5741	NPC105991
Remote Similarity	0.5733	NPC104483
Remote Similarity	0.5724	NPC20144
Remote Similarity	0.5714	NPC56856
Remote Similarity	0.5704	NPC143156
Remote Similarity	0.5703	NPC469974
Remote Similarity	0.5695	NPC2949
Remote Similarity	0.5693	NPC81561
Remote Similarity	0.5692	NPC79618
Remote Similarity	0.5692	NPC434
Remote Similarity	0.569	NPC15839
Remote Similarity	0.569	NPC104070
Remote Similarity	0.568	NPC317642
Remote Similarity	0.5677	NPC21605
Remote Similarity	0.5676	NPC471123
Remote Similarity	0.5676	NPC198988
Remote Similarity	0.5667	NPC107135
Remote Similarity	0.5664	NPC469949
Remote Similarity	0.5664	NPC478079
Remote Similarity	0.5664	NPC135488
Remote Similarity	0.5658	NPC88121
Remote Similarity	0.5652	NPC291962
Remote Similarity	0.5652	NPC177684
Remote Similarity	0.5649	NPC469735
Remote Similarity	0.5649	NPC231655
Remote Similarity	0.5638	NPC325252
Remote Similarity	0.5629	NPC186284
Remote Similarity	0.5629	NPC88097
Remote Similarity	0.5629	NPC22082
Remote Similarity	0.5625	NPC271642
Remote Similarity	0.562	NPC148140
Remote Similarity	0.562	NPC476566
Remote Similarity	0.5614	NPC8981
Remote Similarity	0.5613	NPC469740
Remote Similarity	0.5612	NPC161956
Remote Similarity	0.5612	NPC258531
Remote Similarity	0.5612	NPC11863
Remote Similarity	0.5612	NPC112373
Remote Similarity	0.5605	NPC40070
Remote Similarity	0.56	NPC469560
Remote Similarity	0.56	NPC314102
Remote Similarity	0.56	NPC251722

Drug Structure

External Identifiers

TTD
DrugBank	DB04826
ChEMBL	CHEMBL2105458
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	135187
CAS Number	86-12-4

Drug Properties

Molecular Weight	286.15
ALogP	0.1277
MLogP	3
XLogP	4.6
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	34.72
RO5 Violation	0