NPASS drugs

Drug Information

Drug ID:	NPD6300
Drug Name:	Crystal Violet
Molecular Formula:	C25H30N3
Canonical SMILES:	C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C
Standard InCHI:	InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
Standard InCHIKey:	LGLFFNDHMLKUMI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6300

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	438
0.1-0.2	3035
0.2-0.3	10625
0.3-0.4	11157
0.4-0.5	3831
0.5-0.6	1416
0.6-0.7	350
0.7-0.8	32
0.8-0.85	4
0.85-0.9	2
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	0.8571	NPC192209
High Similarity	0.8545	NPC187036
Intermediate Similarity	0.8381	NPC291610
Intermediate Similarity	0.8378	NPC296163
Intermediate Similarity	0.8246	NPC313449
Intermediate Similarity	0.807	NPC288232
Intermediate Similarity	0.7928	NPC302790
Intermediate Similarity	0.7742	NPC9856
Intermediate Similarity	0.7647	NPC226143
Intermediate Similarity	0.7596	NPC191444
Intermediate Similarity	0.7563	NPC264580
Intermediate Similarity	0.7561	NPC122718
Intermediate Similarity	0.7538	NPC251722
Intermediate Similarity	0.7538	NPC314102
Intermediate Similarity	0.7522	NPC434
Intermediate Similarity	0.75	NPC176858
Intermediate Similarity	0.744	NPC476950
Intermediate Similarity	0.7436	NPC314141
Intermediate Similarity	0.7417	NPC81561
Intermediate Similarity	0.7381	NPC150863
Intermediate Similarity	0.7377	NPC215519
Intermediate Similarity	0.7355	NPC54102
Intermediate Similarity	0.7355	NPC162689
Intermediate Similarity	0.7344	NPC53044
Intermediate Similarity	0.7333	NPC148140
Intermediate Similarity	0.7264	NPC78154
Intermediate Similarity	0.7238	NPC30445
Intermediate Similarity	0.7236	NPC475915
Intermediate Similarity	0.7217	NPC79618
Intermediate Similarity	0.7196	NPC470926
Intermediate Similarity	0.7188	NPC280807
Intermediate Similarity	0.7188	NPC472245
Intermediate Similarity	0.7155	NPC164802
Intermediate Similarity	0.7099	NPC184437
Intermediate Similarity	0.7087	NPC252794
Intermediate Similarity	0.7075	NPC111233
Intermediate Similarity	0.7054	NPC314431
Intermediate Similarity	0.7031	NPC478079
Remote Similarity	0.6992	NPC325599
Remote Similarity	0.696	NPC257490
Remote Similarity	0.6952	NPC229477
Remote Similarity	0.6923	NPC134825
Remote Similarity	0.6917	NPC300299
Remote Similarity	0.6912	NPC104483
Remote Similarity	0.6911	NPC476566
Remote Similarity	0.6906	NPC469735
Remote Similarity	0.69	NPC271642
Remote Similarity	0.6899	NPC145754
Remote Similarity	0.6894	NPC179365
Remote Similarity	0.6894	NPC475450
Remote Similarity	0.6889	NPC83214
Remote Similarity	0.6889	NPC150259
Remote Similarity	0.6884	NPC20144
Remote Similarity	0.687	NPC474430
Remote Similarity	0.6866	NPC198988
Remote Similarity	0.6861	NPC59084
Remote Similarity	0.6861	NPC2949
Remote Similarity	0.686	NPC57051
Remote Similarity	0.6857	NPC469740
Remote Similarity	0.6855	NPC471402
Remote Similarity	0.6855	NPC240136
Remote Similarity	0.6855	NPC297486
Remote Similarity	0.6852	NPC173991
Remote Similarity	0.6838	NPC169433
Remote Similarity	0.6831	NPC33421
Remote Similarity	0.6818	NPC282398
Remote Similarity	0.6818	NPC22079
Remote Similarity	0.6818	NPC108800
Remote Similarity	0.6812	NPC63157
Remote Similarity	0.6812	NPC473868
Remote Similarity	0.6809	NPC21605
Remote Similarity	0.68	NPC291962
Remote Similarity	0.68	NPC91958
Remote Similarity	0.68	NPC177684
Remote Similarity	0.68	NPC98976
Remote Similarity	0.6797	NPC46358
Remote Similarity	0.6788	NPC32002
Remote Similarity	0.6788	NPC316811
Remote Similarity	0.6788	NPC315348
Remote Similarity	0.6788	NPC471574
Remote Similarity	0.6788	NPC88097
Remote Similarity	0.6783	NPC239854
Remote Similarity	0.6769	NPC250361
Remote Similarity	0.6746	NPC112373
Remote Similarity	0.6746	NPC161956
Remote Similarity	0.6746	NPC317564
Remote Similarity	0.6746	NPC258531
Remote Similarity	0.6744	NPC470343
Remote Similarity	0.6744	NPC476322
Remote Similarity	0.6744	NPC472244
Remote Similarity	0.6742	NPC473587
Remote Similarity	0.6731	NPC307456
Remote Similarity	0.6719	NPC41174
Remote Similarity	0.6716	NPC473930
Remote Similarity	0.6715	NPC472243
Remote Similarity	0.6713	NPC206592
Remote Similarity	0.6698	NPC169016
Remote Similarity	0.6696	NPC329430
Remote Similarity	0.6692	NPC475428
Remote Similarity	0.6692	NPC69914
Remote Similarity	0.6691	NPC478040
Remote Similarity	0.6691	NPC325252
Remote Similarity	0.6667	NPC473762
Remote Similarity	0.6667	NPC73767
Remote Similarity	0.6667	NPC473031
Remote Similarity	0.6667	NPC290094
Remote Similarity	0.6667	NPC262295
Remote Similarity	0.6667	NPC473417
Remote Similarity	0.6644	NPC51054
Remote Similarity	0.6643	NPC314186
Remote Similarity	0.6643	NPC136002
Remote Similarity	0.6641	NPC48564
Remote Similarity	0.6641	NPC265605
Remote Similarity	0.6641	NPC469949
Remote Similarity	0.6641	NPC182570
Remote Similarity	0.6641	NPC476140
Remote Similarity	0.6636	NPC476160
Remote Similarity	0.6619	NPC238499
Remote Similarity	0.6619	NPC469768
Remote Similarity	0.6619	NPC469784
Remote Similarity	0.6619	NPC469767
Remote Similarity	0.6619	NPC469783
Remote Similarity	0.6619	NPC469780
Remote Similarity	0.6619	NPC469761
Remote Similarity	0.6619	NPC469779
Remote Similarity	0.6617	NPC476131
Remote Similarity	0.661	NPC474695
Remote Similarity	0.6604	NPC119677
Remote Similarity	0.6604	NPC15839
Remote Similarity	0.6604	NPC104070
Remote Similarity	0.6597	NPC40070
Remote Similarity	0.6594	NPC243162
Remote Similarity	0.6593	NPC313352
Remote Similarity	0.6587	NPC228515
Remote Similarity	0.6574	NPC203076
Remote Similarity	0.6571	NPC469766
Remote Similarity	0.6569	NPC218268
Remote Similarity	0.656	NPC313673
Remote Similarity	0.656	NPC147957
Remote Similarity	0.6554	NPC318065
Remote Similarity	0.6554	NPC206819
Remote Similarity	0.6554	NPC56765
Remote Similarity	0.6554	NPC6436
Remote Similarity	0.6552	NPC470233
Remote Similarity	0.6549	NPC478039
Remote Similarity	0.6549	NPC469525
Remote Similarity	0.6547	NPC110126
Remote Similarity	0.6547	NPC2823
Remote Similarity	0.6535	NPC143603
Remote Similarity	0.6522	NPC84911
Remote Similarity	0.6519	NPC256893
Remote Similarity	0.6515	NPC169625
Remote Similarity	0.6515	NPC202957
Remote Similarity	0.65	NPC472241
Remote Similarity	0.6486	NPC286427
Remote Similarity	0.6483	NPC53947
Remote Similarity	0.648	NPC143156
Remote Similarity	0.6475	NPC130251
Remote Similarity	0.6466	NPC213774
Remote Similarity	0.6463	NPC476219
Remote Similarity	0.6462	NPC329825
Remote Similarity	0.646	NPC476483
Remote Similarity	0.6458	NPC477134
Remote Similarity	0.6449	NPC96102
Remote Similarity	0.6449	NPC29886
Remote Similarity	0.6449	NPC261195
Remote Similarity	0.6446	NPC77294
Remote Similarity	0.6444	NPC476689
Remote Similarity	0.6444	NPC476685
Remote Similarity	0.6444	NPC476687
Remote Similarity	0.6443	NPC475990
Remote Similarity	0.6443	NPC474880
Remote Similarity	0.6443	NPC221786
Remote Similarity	0.6442	NPC12857
Remote Similarity	0.6441	NPC178681
Remote Similarity	0.6439	NPC245244
Remote Similarity	0.6439	NPC166424
Remote Similarity	0.6439	NPC146373
Remote Similarity	0.6438	NPC117032
Remote Similarity	0.6434	NPC470440
Remote Similarity	0.6429	NPC301760
Remote Similarity	0.6429	NPC312092
Remote Similarity	0.6423	NPC27802
Remote Similarity	0.6418	NPC89490
Remote Similarity	0.6417	NPC473498
Remote Similarity	0.6415	NPC231986
Remote Similarity	0.6414	NPC124005
Remote Similarity	0.6412	NPC192533
Remote Similarity	0.6404	NPC108339
Remote Similarity	0.6403	NPC125746
Remote Similarity	0.6403	NPC105127
Remote Similarity	0.64	NPC229173
Remote Similarity	0.64	NPC215584
Remote Similarity	0.64	NPC44773
Remote Similarity	0.64	NPC205652
Remote Similarity	0.6397	NPC101165
Remote Similarity	0.6396	NPC470877
Remote Similarity	0.6395	NPC200743
Remote Similarity	0.6389	NPC288838
Remote Similarity	0.6385	NPC268534

Drug Structure

NPD6300 OpenBabel08211709092D 28 30 0 0 0 0 0 0 0 0999 V2000 1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 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 -1.7321 -0.0000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 0.8660 -1.5000 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 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 0.0000 -1.0000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 2.5981 -5.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 2 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 21 2 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M CHG 1 26 1 M END $$$$

External Identifiers

TTD	DIB005682
DrugBank	DB00406
ChEMBL	CHEMBL459265
IUPHAR/BPS
PharmaGKB	PA449755
KEGG Drug	D01046
PubChem CID
ChEBI	77181
CAS Number	7438-46-2

Drug Properties

Molecular Weight	372.24
ALogP	-0.918
MLogP	3.88
XLogP	5.517
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	9.49
RO5 Violation	1