NPASS drugs

Drug Information

Drug ID:	NPD631
Drug Name:	Hexaminolevulinate
Molecular Formula:	C11H21NO3
Canonical SMILES:	CCCCCCOC(=O)CCC(=O)CN
Standard InCHI:	InChI=1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3
Standard InCHIKey:	RYQOILLJDKPETL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD631

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	56
0.1-0.2	10351
0.2-0.3	13418
0.3-0.4	6018
0.4-0.5	812
0.5-0.6	207
0.6-0.7	27
0.7-0.8	1
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	0.7692	NPC101249
Remote Similarity	0.6604	NPC276294
Remote Similarity	0.6481	NPC323974
Remote Similarity	0.64	NPC154642
Remote Similarity	0.64	NPC80396
Remote Similarity	0.6379	NPC50457
Remote Similarity	0.6333	NPC279661
Remote Similarity	0.6333	NPC183845
Remote Similarity	0.6327	NPC154396
Remote Similarity	0.6316	NPC93081
Remote Similarity	0.6316	NPC140872
Remote Similarity	0.629	NPC278209
Remote Similarity	0.6207	NPC316231
Remote Similarity	0.6207	NPC324825
Remote Similarity	0.6207	NPC112890
Remote Similarity	0.619	NPC189301
Remote Similarity	0.619	NPC176164
Remote Similarity	0.6122	NPC286695
Remote Similarity	0.6122	NPC322892
Remote Similarity	0.6111	NPC208657
Remote Similarity	0.6094	NPC254541
Remote Similarity	0.6078	NPC80641
Remote Similarity	0.6071	NPC327698
Remote Similarity	0.6071	NPC118459
Remote Similarity	0.6038	NPC94368
Remote Similarity	0.6038	NPC80234
Remote Similarity	0.6038	NPC81263
Remote Similarity	0.6	NPC68974
Remote Similarity	0.5965	NPC52700
Remote Similarity	0.5965	NPC63182
Remote Similarity	0.5965	NPC105329
Remote Similarity	0.5965	NPC145045
Remote Similarity	0.5962	NPC14608
Remote Similarity	0.5938	NPC190385
Remote Similarity	0.5926	NPC149299
Remote Similarity	0.5926	NPC250028
Remote Similarity	0.5926	NPC256163
Remote Similarity	0.5926	NPC40597
Remote Similarity	0.5918	NPC12904
Remote Similarity	0.5918	NPC40965
Remote Similarity	0.5882	NPC155872
Remote Similarity	0.5846	NPC320598
Remote Similarity	0.5818	NPC53541
Remote Similarity	0.5789	NPC287231
Remote Similarity	0.5789	NPC273545
Remote Similarity	0.5789	NPC47363
Remote Similarity	0.5769	NPC321699
Remote Similarity	0.5741	NPC223249
Remote Similarity	0.5735	NPC145658
Remote Similarity	0.5714	NPC135539
Remote Similarity	0.5714	NPC203531
Remote Similarity	0.5714	NPC221764
Remote Similarity	0.5714	NPC2801
Remote Similarity	0.5714	NPC196359
Remote Similarity	0.5714	NPC176500
Remote Similarity	0.5714	NPC236579
Remote Similarity	0.5714	NPC78312
Remote Similarity	0.5694	NPC477642
Remote Similarity	0.5686	NPC57499
Remote Similarity	0.5686	NPC286498
Remote Similarity	0.5672	NPC477644
Remote Similarity	0.5667	NPC226027
Remote Similarity	0.5667	NPC162620
Remote Similarity	0.5667	NPC84636
Remote Similarity	0.5667	NPC62045
Remote Similarity	0.5667	NPC174246
Remote Similarity	0.5667	NPC43204
Remote Similarity	0.5667	NPC245027
Remote Similarity	0.5636	NPC165533
Remote Similarity	0.5634	NPC107224
Remote Similarity	0.5606	NPC319991

Drug Structure

External Identifiers

TTD	DNAP001342
DrugBank	DB06261
ChEMBL	CHEMBL1201784
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04436
PubChem CID	6433082
ChEBI	134892
CAS Number	140898-97-1

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