NPASS drugs

Drug Information

Drug ID:	NPD824
Drug Name:	Ethamivan
Molecular Formula:	C12H17NO3
Canonical SMILES:	CCN(C(=O)c1ccc(c(c1)OC)O)CC
Standard InCHI:	"InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3"
Standard InCHIKey:	BQJODPIMMWWMFC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD824

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	68769
0.1-0.2	113392
0.2-0.3	26437
0.3-0.4	2465
0.4-0.5	600
0.5-0.6	47
0.6-0.7	9
0.7-0.8	3
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
Intermediate Similarity	0.7429	NPC32163
Intermediate Similarity	0.7429	NPC609524
Intermediate Similarity	0.7297	NPC16651
Remote Similarity	0.6944	NPC536480
Remote Similarity	0.6944	NPC604189
Remote Similarity	0.6667	NPC258903
Remote Similarity	0.641	NPC139519
Remote Similarity	0.6341	NPC50763
Remote Similarity	0.619	NPC272390
Remote Similarity	0.617	NPC541858
Remote Similarity	0.6053	NPC309203
Remote Similarity	0.6	NPC495508
Remote Similarity	0.5952	NPC75383
Remote Similarity	0.5952	NPC325625
Remote Similarity	0.5952	NPC589203
Remote Similarity	0.5625	NPC469539
Remote Similarity	0.5556	NPC239608
Remote Similarity	0.5556	NPC46161
Remote Similarity	0.5556	NPC547021
Remote Similarity	0.549	NPC480702
Remote Similarity	0.5455	NPC195292
Remote Similarity	0.5417	NPC908
Remote Similarity	0.5405	NPC7097
Remote Similarity	0.5385	NPC156840
Remote Similarity	0.5385	NPC203719
Remote Similarity	0.5385	NPC608111
Remote Similarity	0.5366	NPC160380
Remote Similarity	0.5366	NPC38996
Remote Similarity	0.5366	NPC8547
Remote Similarity	0.5366	NPC605160
Remote Similarity	0.5333	NPC142985
Remote Similarity	0.5333	NPC173407
Remote Similarity	0.5319	NPC474903
Remote Similarity	0.5319	NPC162393
Remote Similarity	0.5306	NPC296874
Remote Similarity	0.5283	NPC126446
Remote Similarity	0.5283	NPC175928
Remote Similarity	0.525	NPC3855
Remote Similarity	0.5238	NPC165133
Remote Similarity	0.5238	NPC242885
Remote Similarity	0.5238	NPC95614
Remote Similarity	0.5238	NPC232316
Remote Similarity	0.5227	NPC282703
Remote Similarity	0.5227	NPC184733
Remote Similarity	0.5227	NPC128208
Remote Similarity	0.5227	NPC324138
Remote Similarity	0.5227	NPC275152
Remote Similarity	0.5227	NPC129570
Remote Similarity	0.5227	NPC169595
Remote Similarity	0.5227	NPC299406
Remote Similarity	0.5227	NPC63238
Remote Similarity	0.5227	NPC596405
Remote Similarity	0.5227	NPC602603
Remote Similarity	0.5185	NPC46880
Remote Similarity	0.5111	NPC89938
Remote Similarity	0.5098	NPC162554
Remote Similarity	0.5098	NPC469540
Remote Similarity	0.5098	NPC183620
Remote Similarity	0.5094	NPC490287

Drug Structure

External Identifiers

TTD
DrugBank	DB08989
ChEMBL	CHEMBL1229908
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04080
PubChem CID	0
ChEBI	92675
CAS Number	304-84-7

Drug Properties

Molecular Weight	223.12
ALogP	-0.4415
MLogP	2.34
XLogP	1.404
HDA	2
HBD	1
Rotatable Bonds	9
TPSA	49.77
RO5 Violation	0