NPASS drugs

Drug Information

Drug ID:	NPD630
Drug Name:	Hexaminolevulinate Hydrochloride
Molecular Formula:	C11H21NO3.ClH
Canonical SMILES:	CCCCCCOC(=O)CCC(=O)CN.Cl
Standard InCHI:	"InChI=1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H"
Standard InCHIKey:	LZYXPFZBAZTOCH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD630

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	100755
0.1-0.2	102923
0.2-0.3	6825
0.3-0.4	962
0.4-0.5	149
0.5-0.6	69
0.6-0.7	49
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6667	NPC300054
Remote Similarity	0.6667	NPC80641
Remote Similarity	0.6667	NPC525020
Remote Similarity	0.6471	NPC196078
Remote Similarity	0.6471	NPC149299
Remote Similarity	0.6471	NPC111200
Remote Similarity	0.6471	NPC101078
Remote Similarity	0.6471	NPC38230
Remote Similarity	0.6471	NPC249915
Remote Similarity	0.6471	NPC160590
Remote Similarity	0.6471	NPC137783
Remote Similarity	0.6471	NPC317935
Remote Similarity	0.6471	NPC38876
Remote Similarity	0.6471	NPC158218
Remote Similarity	0.6471	NPC121497
Remote Similarity	0.6471	NPC221890
Remote Similarity	0.6471	NPC256180
Remote Similarity	0.6471	NPC327668
Remote Similarity	0.6471	NPC269529
Remote Similarity	0.6471	NPC115644
Remote Similarity	0.6471	NPC321995
Remote Similarity	0.6471	NPC104450
Remote Similarity	0.6471	NPC249744
Remote Similarity	0.6471	NPC8131
Remote Similarity	0.6471	NPC138779
Remote Similarity	0.6471	NPC491285
Remote Similarity	0.6471	NPC185310
Remote Similarity	0.6471	NPC109519
Remote Similarity	0.6471	NPC504457
Remote Similarity	0.6471	NPC511797
Remote Similarity	0.6471	NPC515320
Remote Similarity	0.6471	NPC528821
Remote Similarity	0.6471	NPC531225
Remote Similarity	0.6471	NPC535032
Remote Similarity	0.6471	NPC537920
Remote Similarity	0.6471	NPC547807
Remote Similarity	0.6471	NPC551508
Remote Similarity	0.6471	NPC560199
Remote Similarity	0.6471	NPC561914
Remote Similarity	0.6471	NPC565249
Remote Similarity	0.6471	NPC576573
Remote Similarity	0.6471	NPC581479
Remote Similarity	0.6471	NPC595813
Remote Similarity	0.6364	NPC154396
Remote Similarity	0.6176	NPC80396
Remote Similarity	0.6176	NPC11905
Remote Similarity	0.6111	NPC526523
Remote Similarity	0.6	NPC95780
Remote Similarity	0.6	NPC234096
Remote Similarity	0.5882	NPC293180
Remote Similarity	0.5882	NPC160819
Remote Similarity	0.5882	NPC304494
Remote Similarity	0.5882	NPC539169
Remote Similarity	0.5714	NPC259251
Remote Similarity	0.5714	NPC224743
Remote Similarity	0.5714	NPC154642
Remote Similarity	0.5714	NPC301718
Remote Similarity	0.5714	NPC171963
Remote Similarity	0.5714	NPC495270
Remote Similarity	0.5714	NPC496611
Remote Similarity	0.5714	NPC603612
Remote Similarity	0.5714	NPC549324
Remote Similarity	0.5714	NPC568602
Remote Similarity	0.5676	NPC164415
Remote Similarity	0.5676	NPC546174
Remote Similarity	0.5641	NPC227104
Remote Similarity	0.5588	NPC610453
Remote Similarity	0.5588	NPC322892
Remote Similarity	0.5588	NPC74648
Remote Similarity	0.5588	NPC12904
Remote Similarity	0.5588	NPC501836
Remote Similarity	0.5588	NPC537303
Remote Similarity	0.55	NPC131713
Remote Similarity	0.55	NPC81273
Remote Similarity	0.55	NPC124567
Remote Similarity	0.55	NPC68637
Remote Similarity	0.55	NPC491660
Remote Similarity	0.55	NPC491935
Remote Similarity	0.55	NPC518369
Remote Similarity	0.55	NPC523108
Remote Similarity	0.55	NPC540851
Remote Similarity	0.55	NPC569922
Remote Similarity	0.55	NPC588492
Remote Similarity	0.5429	NPC158527
Remote Similarity	0.5429	NPC286695
Remote Similarity	0.5429	NPC500475
Remote Similarity	0.5405	NPC38707
Remote Similarity	0.5405	NPC69422
Remote Similarity	0.5294	NPC321313
Remote Similarity	0.5294	NPC86545
Remote Similarity	0.5294	NPC286498
Remote Similarity	0.5294	NPC253905
Remote Similarity	0.5294	NPC223374
Remote Similarity	0.5294	NPC168435
Remote Similarity	0.5294	NPC268169
Remote Similarity	0.5294	NPC196442
Remote Similarity	0.5294	NPC238802
Remote Similarity	0.5294	NPC301398
Remote Similarity	0.5294	NPC244265
Remote Similarity	0.5294	NPC608162
Remote Similarity	0.5294	NPC517536
Remote Similarity	0.5294	NPC525407
Remote Similarity	0.5294	NPC609004
Remote Similarity	0.525	NPC105731
Remote Similarity	0.5238	NPC127243
Remote Similarity	0.5238	NPC584500
Remote Similarity	0.5143	NPC10220
Remote Similarity	0.5143	NPC322095
Remote Similarity	0.5143	NPC476550
Remote Similarity	0.5135	NPC223675
Remote Similarity	0.5135	NPC287503
Remote Similarity	0.5135	NPC278231
Remote Similarity	0.5135	NPC72240
Remote Similarity	0.5135	NPC68577
Remote Similarity	0.5135	NPC8077
Remote Similarity	0.5135	NPC521637
Remote Similarity	0.5128	NPC33931
Remote Similarity	0.5116	NPC526848

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	215.15
ALogP	-2.3261
MLogP	2.23
XLogP	1.26
HDA	4
HBD	1
Rotatable Bonds	12
TPSA	69.39
RO5 Violation	0