NPASS drugs

Drug Information

Drug ID:	NPD8973
Drug Name:	Methyl Aminolevulinate
Molecular Formula:	C6H11NO3
Canonical SMILES:	NCC(=O)CCC(=O)OC
Standard InCHI:	InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3
Standard InCHIKey:	YUUAYBAIHCDHHD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8973

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	92
0.1-0.2	17033
0.2-0.3	11041
0.3-0.4	2132
0.4-0.5	428
0.5-0.6	131
0.6-0.7	29
0.7-0.8	3
0.8-0.85	0
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	0.8696	NPC101249
Intermediate Similarity	0.7447	NPC276294
Intermediate Similarity	0.7059	NPC93081
Intermediate Similarity	0.7059	NPC140872
Remote Similarity	0.68	NPC118459
Remote Similarity	0.68	NPC327698
Remote Similarity	0.66	NPC323974
Remote Similarity	0.6429	NPC279661
Remote Similarity	0.6429	NPC183845
Remote Similarity	0.6316	NPC2801
Remote Similarity	0.6296	NPC174246
Remote Similarity	0.6296	NPC226027
Remote Similarity	0.6296	NPC84636
Remote Similarity	0.6296	NPC316231
Remote Similarity	0.6296	NPC324825
Remote Similarity	0.6296	NPC162620
Remote Similarity	0.6296	NPC112890
Remote Similarity	0.6296	NPC43204
Remote Similarity	0.6296	NPC245027
Remote Similarity	0.6296	NPC62045
Remote Similarity	0.6279	NPC248139
Remote Similarity	0.6271	NPC190385
Remote Similarity	0.6087	NPC7814
Remote Similarity	0.6	NPC78312
Remote Similarity	0.6	NPC168375
Remote Similarity	0.6	NPC135539
Remote Similarity	0.6	NPC245346
Remote Similarity	0.6	NPC326992
Remote Similarity	0.6	NPC11433
Remote Similarity	0.6	NPC221764
Remote Similarity	0.6	NPC196359
Remote Similarity	0.6	NPC121517
Remote Similarity	0.6	NPC302003
Remote Similarity	0.5965	NPC274499
Remote Similarity	0.5965	NPC8488
Remote Similarity	0.5965	NPC333075
Remote Similarity	0.5918	NPC18188
Remote Similarity	0.5893	NPC137958
Remote Similarity	0.5893	NPC50457
Remote Similarity	0.5893	NPC273330
Remote Similarity	0.5833	NPC321699
Remote Similarity	0.5833	NPC278209
Remote Similarity	0.5806	NPC68974
Remote Similarity	0.5769	NPC291186
Remote Similarity	0.5769	NPC167986
Remote Similarity	0.5741	NPC309658
Remote Similarity	0.5738	NPC176164
Remote Similarity	0.5738	NPC189301
Remote Similarity	0.5714	NPC93888
Remote Similarity	0.5714	NPC270805
Remote Similarity	0.5714	NPC118429
Remote Similarity	0.5692	NPC160661
Remote Similarity	0.569	NPC197087
Remote Similarity	0.569	NPC190184
Remote Similarity	0.5686	NPC66043
Remote Similarity	0.5667	NPC38463
Remote Similarity	0.566	NPC132307
Remote Similarity	0.566	NPC325097
Remote Similarity	0.566	NPC126925
Remote Similarity	0.5645	NPC254541
Remote Similarity	0.5636	NPC136159

Drug Structure

External Identifiers

TTD	DAP001024
DrugBank	DB00992
ChEMBL	CHEMBL1096562
IUPHAR/BPS
PharmaGKB	PA164784028
KEGG Drug
PubChem CID	157922
ChEBI	724125
CAS Number	33320-16-0

Drug Properties

Molecular Weight	145.07
ALogP	-1.1347
MLogP	1.68
XLogP	-1.228
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	69.39
RO5 Violation	0