NPASS drugs

Drug Information

Drug ID:	NPD4085
Drug Name:	Perazine
Molecular Formula:	C20H25N3S
Canonical SMILES:	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2
Standard InCHI:	InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3
Standard InCHIKey:	WEYVCQFUGFRXOM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4085

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	716
0.1-0.2	10545
0.2-0.3	12838
0.3-0.4	4411
0.4-0.5	1974
0.5-0.6	377
0.6-0.7	26
0.7-0.8	1
0.8-0.85	1
0.85-0.9	1
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
High Similarity	0.876	NPC473417
Intermediate Similarity	0.8364	NPC328877
Intermediate Similarity	0.7544	NPC291610
Remote Similarity	0.6905	NPC218710
Remote Similarity	0.6901	NPC320863
Remote Similarity	0.6846	NPC475915
Remote Similarity	0.6818	NPC229477
Remote Similarity	0.6599	NPC321617
Remote Similarity	0.6486	NPC134825
Remote Similarity	0.6484	NPC296163
Remote Similarity	0.6471	NPC252794
Remote Similarity	0.6412	NPC313449
Remote Similarity	0.6412	NPC192209
Remote Similarity	0.627	NPC20322
Remote Similarity	0.624	NPC313362
Remote Similarity	0.6232	NPC273714
Remote Similarity	0.6231	NPC187036
Remote Similarity	0.622	NPC302790
Remote Similarity	0.6187	NPC469949
Remote Similarity	0.6136	NPC143156
Remote Similarity	0.6136	NPC288232
Remote Similarity	0.608	NPC474430
Remote Similarity	0.6068	NPC297532
Remote Similarity	0.605	NPC470926
Remote Similarity	0.6048	NPC326792
Remote Similarity	0.6045	NPC31651
Remote Similarity	0.6016	NPC79618
Remote Similarity	0.6016	NPC434
Remote Similarity	0.6	NPC20144
Remote Similarity	0.5986	NPC9856
Remote Similarity	0.5963	NPC66775
Remote Similarity	0.5957	NPC476950
Remote Similarity	0.5903	NPC53044
Remote Similarity	0.5882	NPC264580
Remote Similarity	0.5882	NPC315403
Remote Similarity	0.5874	NPC287895
Remote Similarity	0.5852	NPC125416
Remote Similarity	0.5845	NPC135488
Remote Similarity	0.5845	NPC476140
Remote Similarity	0.584	NPC75496
Remote Similarity	0.5839	NPC226143
Remote Similarity	0.5817	NPC469735
Remote Similarity	0.5804	NPC328590
Remote Similarity	0.58	NPC88097
Remote Similarity	0.58	NPC470301
Remote Similarity	0.5796	NPC161108
Remote Similarity	0.5775	NPC69277
Remote Similarity	0.5772	NPC251722
Remote Similarity	0.5772	NPC314102
Remote Similarity	0.5769	NPC40070
Remote Similarity	0.5766	NPC301874
Remote Similarity	0.5755	NPC257490
Remote Similarity	0.5748	NPC239854
Remote Similarity	0.5743	NPC471123
Remote Similarity	0.5739	NPC307456
Remote Similarity	0.5735	NPC313673
Remote Similarity	0.5734	NPC145754
Remote Similarity	0.5734	NPC151779
Remote Similarity	0.5725	NPC164802
Remote Similarity	0.5724	NPC88121
Remote Similarity	0.5714	NPC43655
Remote Similarity	0.5714	NPC213774
Remote Similarity	0.5704	NPC473901
Remote Similarity	0.5704	NPC476322
Remote Similarity	0.5694	NPC321053
Remote Similarity	0.5688	NPC271732
Remote Similarity	0.5687	NPC469897
Remote Similarity	0.5669	NPC206592
Remote Similarity	0.5667	NPC469560
Remote Similarity	0.566	NPC476219
Remote Similarity	0.5652	NPC221786
Remote Similarity	0.5652	NPC474880
Remote Similarity	0.5652	NPC81561
Remote Similarity	0.5652	NPC475990
Remote Similarity	0.5645	NPC329430
Remote Similarity	0.5641	NPC104070
Remote Similarity	0.5641	NPC15839
Remote Similarity	0.5641	NPC109787
Remote Similarity	0.5641	NPC21605
Remote Similarity	0.5638	NPC198988
Remote Similarity	0.5635	NPC317642
Remote Similarity	0.5629	NPC130251
Remote Similarity	0.562	NPC107135
Remote Similarity	0.5617	NPC229173
Remote Similarity	0.5616	NPC476131
Remote Similarity	0.5612	NPC54102
Remote Similarity	0.5612	NPC162689
Remote Similarity	0.5612	NPC291962
Remote Similarity	0.5612	NPC177684
Remote Similarity	0.561	NPC195507
Remote Similarity	0.561	NPC2165
Remote Similarity	0.5608	NPC184437
Remote Similarity	0.5608	NPC313352
Remote Similarity	0.5606	NPC231655

Drug Structure

NPD4085 OpenBabel08211704332D 24 27 0 0 0 0 0 0 0 0999 V2000 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008246
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	339.18
ALogP	0.5141
MLogP	3.22
XLogP	4.004
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	35.02
RO5 Violation	0