NPASS drugs

Drug Information

Drug ID:	NPD4793
Drug Name:	ViaScint
Molecular Formula:	C21H33IO2
Canonical SMILES:	OC(=O)CCCCCCCCCCCCCCc1ccc(cc1)[123I]
Standard InCHI:	InChI=1S/C21H33IO2/c22-20-17-15-19(16-18-20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(23)24/h15-18H,1-14H2,(H,23,24)/i22-4
Standard InCHIKey:	YAONEUNUMVOKNQ-NHTLRXQVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4793

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	121
0.1-0.2	690
0.2-0.3	1749
0.3-0.4	6784
0.4-0.5	14002
0.5-0.6	6197
0.6-0.7	1143
0.7-0.8	180
0.8-0.85	15
0.85-0.9	7
0.9-0.95	1
0.95-1	1

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	0.9506	NPC44830
High Similarity	0.9136	NPC127343
High Similarity	0.881	NPC285773
High Similarity	0.8621	NPC322387
High Similarity	0.8605	NPC95965
High Similarity	0.8539	NPC70940
High Similarity	0.8539	NPC86670
High Similarity	0.8539	NPC274455
High Similarity	0.8523	NPC329064
Intermediate Similarity	0.8444	NPC86987
Intermediate Similarity	0.8387	NPC477767
Intermediate Similarity	0.8333	NPC84288
Intermediate Similarity	0.8298	NPC271475
Intermediate Similarity	0.8161	NPC288903
Intermediate Similarity	0.8125	NPC264728
Intermediate Similarity	0.8125	NPC94487
Intermediate Similarity	0.8111	NPC477693
Intermediate Similarity	0.8111	NPC477704
Intermediate Similarity	0.8043	NPC187725
Intermediate Similarity	0.8043	NPC141607
Intermediate Similarity	0.8043	NPC317645
Intermediate Similarity	0.8041	NPC475978
Intermediate Similarity	0.8041	NPC474820
Intermediate Similarity	0.8022	NPC9822
Intermediate Similarity	0.7979	NPC172925
Intermediate Similarity	0.7978	NPC294134
Intermediate Similarity	0.7957	NPC323164
Intermediate Similarity	0.7938	NPC133809
Intermediate Similarity	0.7938	NPC128248
Intermediate Similarity	0.7938	NPC136810
Intermediate Similarity	0.7938	NPC225079
Intermediate Similarity	0.7927	NPC155429
Intermediate Similarity	0.7917	NPC120393
Intermediate Similarity	0.7879	NPC19136
Intermediate Similarity	0.7849	NPC110704
Intermediate Similarity	0.7841	NPC323103
Intermediate Similarity	0.7812	NPC469892
Intermediate Similarity	0.7812	NPC469890
Intermediate Similarity	0.7812	NPC469891
Intermediate Similarity	0.7789	NPC206764
Intermediate Similarity	0.7753	NPC270507
Intermediate Similarity	0.7753	NPC477770
Intermediate Similarity	0.7723	NPC244933
Intermediate Similarity	0.7723	NPC85560
Intermediate Similarity	0.7708	NPC469893
Intermediate Similarity	0.7708	NPC261947
Intermediate Similarity	0.7701	NPC272260
Intermediate Similarity	0.77	NPC329282
Intermediate Similarity	0.7674	NPC9796
Intermediate Similarity	0.7667	NPC267704
Intermediate Similarity	0.7653	NPC217621
Intermediate Similarity	0.7653	NPC7435
Intermediate Similarity	0.764	NPC103387
Intermediate Similarity	0.7634	NPC231591
Intermediate Similarity	0.7629	NPC10781
Intermediate Similarity	0.7629	NPC122493
Intermediate Similarity	0.7629	NPC226041
Intermediate Similarity	0.7629	NPC324569
Intermediate Similarity	0.7629	NPC293628
Intermediate Similarity	0.7614	NPC121800
Intermediate Similarity	0.76	NPC329556
Intermediate Similarity	0.7582	NPC475710
Intermediate Similarity	0.7553	NPC62765
Intermediate Similarity	0.7551	NPC160548
Intermediate Similarity	0.7551	NPC210529
Intermediate Similarity	0.7551	NPC229242
Intermediate Similarity	0.7551	NPC175852
Intermediate Similarity	0.7549	NPC142326
Intermediate Similarity	0.7549	NPC94751
Intermediate Similarity	0.75	NPC474112
Intermediate Similarity	0.75	NPC34243
Intermediate Similarity	0.75	NPC170484
Intermediate Similarity	0.75	NPC74458
Intermediate Similarity	0.75	NPC304873
Intermediate Similarity	0.75	NPC208302
Intermediate Similarity	0.75	NPC25458
Intermediate Similarity	0.7475	NPC245561
Intermediate Similarity	0.7475	NPC54647
Intermediate Similarity	0.7475	NPC221825
Intermediate Similarity	0.7475	NPC12730
Intermediate Similarity	0.7451	NPC321670
Intermediate Similarity	0.7449	NPC289201
Intermediate Similarity	0.7449	NPC253423
Intermediate Similarity	0.7444	NPC73637
Intermediate Similarity	0.7444	NPC121478
Intermediate Similarity	0.7442	NPC189371
Intermediate Similarity	0.7426	NPC255676
Intermediate Similarity	0.7416	NPC164449
Intermediate Similarity	0.7416	NPC477703
Intermediate Similarity	0.7416	NPC184030
Intermediate Similarity	0.7412	NPC271437
Intermediate Similarity	0.7412	NPC285679
Intermediate Similarity	0.7404	NPC31274
Intermediate Similarity	0.74	NPC52472
Intermediate Similarity	0.7391	NPC123476
Intermediate Similarity	0.7386	NPC103488
Intermediate Similarity	0.7374	NPC329387
Intermediate Similarity	0.7374	NPC317280
Intermediate Similarity	0.7347	NPC61944
Intermediate Similarity	0.734	NPC325441
Intermediate Similarity	0.7327	NPC284477
Intermediate Similarity	0.7326	NPC108218
Intermediate Similarity	0.7326	NPC208075
Intermediate Similarity	0.7312	NPC318107
Intermediate Similarity	0.7308	NPC249811
Intermediate Similarity	0.7303	NPC139901
Intermediate Similarity	0.7303	NPC151405
Intermediate Similarity	0.73	NPC228435
Intermediate Similarity	0.729	NPC477475
Intermediate Similarity	0.729	NPC477476
Intermediate Similarity	0.7283	NPC44546
Intermediate Similarity	0.7282	NPC105899
Intermediate Similarity	0.7273	NPC298023
Intermediate Similarity	0.7273	NPC270654
Intermediate Similarity	0.7264	NPC95126
Intermediate Similarity	0.7264	NPC475002
Intermediate Similarity	0.7255	NPC160382
Intermediate Similarity	0.7255	NPC247976
Intermediate Similarity	0.7255	NPC13426
Intermediate Similarity	0.7255	NPC471317
Intermediate Similarity	0.7255	NPC164859
Intermediate Similarity	0.7241	NPC32203
Intermediate Similarity	0.7241	NPC206800
Intermediate Similarity	0.7234	NPC194326
Intermediate Similarity	0.7228	NPC469481
Intermediate Similarity	0.7228	NPC282895
Intermediate Similarity	0.7222	NPC285716
Intermediate Similarity	0.7222	NPC157055
Intermediate Similarity	0.7222	NPC294458
Intermediate Similarity	0.7222	NPC17408
Intermediate Similarity	0.7212	NPC474111
Intermediate Similarity	0.7212	NPC37914
Intermediate Similarity	0.7212	NPC329705
Intermediate Similarity	0.7204	NPC99482
Intermediate Similarity	0.72	NPC179411
Intermediate Similarity	0.72	NPC322598
Intermediate Similarity	0.7191	NPC224544
Intermediate Similarity	0.7191	NPC137847
Intermediate Similarity	0.7191	NPC76455
Intermediate Similarity	0.7188	NPC258627
Intermediate Similarity	0.7184	NPC120693
Intermediate Similarity	0.7184	NPC261573
Intermediate Similarity	0.7184	NPC8931
Intermediate Similarity	0.7143	NPC21929
Intermediate Similarity	0.7143	NPC20485
Intermediate Similarity	0.7143	NPC156648
Intermediate Similarity	0.7143	NPC261181
Intermediate Similarity	0.713	NPC306977
Intermediate Similarity	0.713	NPC474584
Intermediate Similarity	0.713	NPC287055
Intermediate Similarity	0.713	NPC93287
Intermediate Similarity	0.713	NPC206414
Intermediate Similarity	0.713	NPC242957
Intermediate Similarity	0.7129	NPC325497
Intermediate Similarity	0.7115	NPC474307
Intermediate Similarity	0.7115	NPC13495
Intermediate Similarity	0.7115	NPC471186
Intermediate Similarity	0.7115	NPC67043
Intermediate Similarity	0.7111	NPC300205
Intermediate Similarity	0.7103	NPC319579
Intermediate Similarity	0.71	NPC240042
Intermediate Similarity	0.7091	NPC9274
Intermediate Similarity	0.7083	NPC220893
Intermediate Similarity	0.7079	NPC329318
Intermediate Similarity	0.7079	NPC245966
Intermediate Similarity	0.7075	NPC318327
Intermediate Similarity	0.7075	NPC469636
Intermediate Similarity	0.7071	NPC130398
Intermediate Similarity	0.7065	NPC230068
Intermediate Similarity	0.7065	NPC283012
Intermediate Similarity	0.7065	NPC475199
Intermediate Similarity	0.7064	NPC471721
Intermediate Similarity	0.7059	NPC473325
Intermediate Similarity	0.7059	NPC158623
Intermediate Similarity	0.7053	NPC89377
Intermediate Similarity	0.7053	NPC69057
Intermediate Similarity	0.7048	NPC477251
Intermediate Similarity	0.7048	NPC193640
Intermediate Similarity	0.7048	NPC274089
Intermediate Similarity	0.7048	NPC317592
Intermediate Similarity	0.7048	NPC191215
Intermediate Similarity	0.7048	NPC25385
Intermediate Similarity	0.7048	NPC475905
Intermediate Similarity	0.7048	NPC188677
Intermediate Similarity	0.7048	NPC100767
Intermediate Similarity	0.7041	NPC77273
Intermediate Similarity	0.7037	NPC474689
Intermediate Similarity	0.7037	NPC66208
Intermediate Similarity	0.7033	NPC164086
Intermediate Similarity	0.7033	NPC190567
Intermediate Similarity	0.7033	NPC95868
Intermediate Similarity	0.7033	NPC309279
Intermediate Similarity	0.703	NPC78701
Intermediate Similarity	0.703	NPC145052
Intermediate Similarity	0.703	NPC260000
Intermediate Similarity	0.703	NPC35448
Intermediate Similarity	0.701	NPC240108
Intermediate Similarity	0.701	NPC213156
Intermediate Similarity	0.7	NPC50192
Intermediate Similarity	0.7	NPC2785

Drug Structure

NPD4793 OpenBabel08211705272D 25 25 0 0 0 0 0 0 0 0999 V2000 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -7.0000 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 -6.9282 -6.0000 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 -7.7942 -5.5000 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 -7.7942 -4.5000 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 -8.6603 -4.0000 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 -0.8660 -1.5000 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 0.0000 -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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 M ISO 1 22 123 M END $$$$

External Identifiers

TTD	DIB006832
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.15
ALogP	-2.1785
MLogP	3.44
XLogP	10.056
HDA	2
HBD	1
Rotatable Bonds	17
TPSA	37.3
RO5 Violation	2