NPASS drugs

Drug Information

Drug ID:	NPD3672
Drug Name:	Iophendylate
Molecular Formula:	C19H29IO2
Canonical SMILES:	CCOC(=O)CCCCCCCCC(c1ccc(cc1)I)C
Standard InCHI:	InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3
Standard InCHIKey:	LAYLQVBQIBQVLL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3672

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	130
0.1-0.2	704
0.2-0.3	1497
0.3-0.4	5481
0.4-0.5	13560
0.5-0.6	8064
0.6-0.7	1214
0.7-0.8	218
0.8-0.85	14
0.85-0.9	8
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	0.8736	NPC294134
High Similarity	0.8721	NPC270507
High Similarity	0.8667	NPC84288
High Similarity	0.8605	NPC323103
High Similarity	0.8605	NPC103387
High Similarity	0.8556	NPC9822
High Similarity	0.8506	NPC288903
High Similarity	0.8506	NPC44830
Intermediate Similarity	0.8372	NPC121800
Intermediate Similarity	0.8333	NPC322387
Intermediate Similarity	0.8316	NPC226041
Intermediate Similarity	0.8315	NPC475710
Intermediate Similarity	0.8261	NPC70940
Intermediate Similarity	0.8261	NPC274455
Intermediate Similarity	0.8261	NPC86670
Intermediate Similarity	0.8256	NPC170484
Intermediate Similarity	0.8161	NPC127343
Intermediate Similarity	0.8152	NPC231591
Intermediate Similarity	0.8144	NPC221825
Intermediate Similarity	0.8144	NPC7435
Intermediate Similarity	0.8023	NPC298023
Intermediate Similarity	0.8	NPC19136
Intermediate Similarity	0.7979	NPC86987
Intermediate Similarity	0.7957	NPC220893
Intermediate Similarity	0.7955	NPC157055
Intermediate Similarity	0.7889	NPC285773
Intermediate Similarity	0.7879	NPC473325
Intermediate Similarity	0.7857	NPC271475
Intermediate Similarity	0.7849	NPC329064
Intermediate Similarity	0.7843	NPC329705
Intermediate Similarity	0.7843	NPC474111
Intermediate Similarity	0.78	NPC474112
Intermediate Similarity	0.7778	NPC146351
Intermediate Similarity	0.7778	NPC230068
Intermediate Similarity	0.7755	NPC477767
Intermediate Similarity	0.7755	NPC270654
Intermediate Similarity	0.7742	NPC89377
Intermediate Similarity	0.7727	NPC103488
Intermediate Similarity	0.7717	NPC95965
Intermediate Similarity	0.77	NPC136810
Intermediate Similarity	0.77	NPC264728
Intermediate Similarity	0.77	NPC128248
Intermediate Similarity	0.77	NPC133809
Intermediate Similarity	0.77	NPC225079
Intermediate Similarity	0.7677	NPC78701
Intermediate Similarity	0.7677	NPC145052
Intermediate Similarity	0.7677	NPC35448
Intermediate Similarity	0.7677	NPC225060
Intermediate Similarity	0.767	NPC142326
Intermediate Similarity	0.767	NPC94751
Intermediate Similarity	0.7642	NPC82899
Intermediate Similarity	0.7642	NPC270699
Intermediate Similarity	0.7619	NPC214067
Intermediate Similarity	0.7619	NPC196246
Intermediate Similarity	0.7604	NPC141607
Intermediate Similarity	0.7604	NPC187725
Intermediate Similarity	0.7604	NPC317645
Intermediate Similarity	0.76	NPC476042
Intermediate Similarity	0.7576	NPC249912
Intermediate Similarity	0.7576	NPC92754
Intermediate Similarity	0.7576	NPC276775
Intermediate Similarity	0.757	NPC128368
Intermediate Similarity	0.7558	NPC271437
Intermediate Similarity	0.7556	NPC285716
Intermediate Similarity	0.7556	NPC17408
Intermediate Similarity	0.7549	NPC301943
Intermediate Similarity	0.7549	NPC474365
Intermediate Similarity	0.7547	NPC1082
Intermediate Similarity	0.7547	NPC305912
Intermediate Similarity	0.7528	NPC76455
Intermediate Similarity	0.7528	NPC137847
Intermediate Similarity	0.7527	NPC58616
Intermediate Similarity	0.7526	NPC77273
Intermediate Similarity	0.7524	NPC469636
Intermediate Similarity	0.7524	NPC10251
Intermediate Similarity	0.7524	NPC17417
Intermediate Similarity	0.75	NPC120393
Intermediate Similarity	0.75	NPC213156
Intermediate Similarity	0.75	NPC240108
Intermediate Similarity	0.75	NPC175393
Intermediate Similarity	0.7476	NPC329282
Intermediate Similarity	0.7475	NPC261947
Intermediate Similarity	0.7475	NPC469893
Intermediate Similarity	0.7474	NPC304760
Intermediate Similarity	0.7473	NPC303245
Intermediate Similarity	0.7471	NPC208075
Intermediate Similarity	0.7453	NPC93084
Intermediate Similarity	0.7453	NPC158854
Intermediate Similarity	0.7453	NPC251854
Intermediate Similarity	0.7451	NPC474820
Intermediate Similarity	0.7451	NPC475978
Intermediate Similarity	0.7449	NPC23453
Intermediate Similarity	0.7444	NPC272260
Intermediate Similarity	0.7442	NPC74458
Intermediate Similarity	0.7429	NPC21929
Intermediate Similarity	0.7429	NPC56493
Intermediate Similarity	0.7426	NPC325497
Intermediate Similarity	0.7416	NPC9796
Intermediate Similarity	0.7416	NPC329318
Intermediate Similarity	0.7404	NPC321670
Intermediate Similarity	0.7404	NPC474307
Intermediate Similarity	0.74	NPC469892
Intermediate Similarity	0.74	NPC469890
Intermediate Similarity	0.74	NPC469891
Intermediate Similarity	0.7396	NPC173443
Intermediate Similarity	0.7379	NPC160382
Intermediate Similarity	0.7379	NPC329556
Intermediate Similarity	0.7374	NPC206764
Intermediate Similarity	0.7374	NPC130398
Intermediate Similarity	0.7374	NPC172925
Intermediate Similarity	0.7368	NPC96625
Intermediate Similarity	0.7363	NPC477703
Intermediate Similarity	0.7358	NPC31274
Intermediate Similarity	0.7358	NPC83628
Intermediate Similarity	0.7358	NPC265407
Intermediate Similarity	0.7356	NPC285679
Intermediate Similarity	0.7353	NPC94487
Intermediate Similarity	0.7353	NPC42211
Intermediate Similarity	0.7353	NPC70624
Intermediate Similarity	0.734	NPC252067
Intermediate Similarity	0.7339	NPC307651
Intermediate Similarity	0.7339	NPC153053
Intermediate Similarity	0.7333	NPC25385
Intermediate Similarity	0.7333	NPC475905
Intermediate Similarity	0.7333	NPC193640
Intermediate Similarity	0.7333	NPC224544
Intermediate Similarity	0.7333	NPC244933
Intermediate Similarity	0.7333	NPC85560
Intermediate Similarity	0.7333	NPC119271
Intermediate Similarity	0.7327	NPC329387
Intermediate Similarity	0.7327	NPC317280
Intermediate Similarity	0.7327	NPC179411
Intermediate Similarity	0.732	NPC110420
Intermediate Similarity	0.732	NPC303967
Intermediate Similarity	0.732	NPC185501
Intermediate Similarity	0.732	NPC67585
Intermediate Similarity	0.7315	NPC280789
Intermediate Similarity	0.7292	NPC477704
Intermediate Similarity	0.7292	NPC477693
Intermediate Similarity	0.729	NPC174099
Intermediate Similarity	0.7282	NPC304873
Intermediate Similarity	0.7273	NPC210092
Intermediate Similarity	0.7255	NPC118343
Intermediate Similarity	0.7253	NPC78517
Intermediate Similarity	0.7253	NPC167577
Intermediate Similarity	0.7248	NPC469547
Intermediate Similarity	0.7245	NPC476484
Intermediate Similarity	0.7245	NPC125226
Intermediate Similarity	0.7238	NPC471186
Intermediate Similarity	0.7238	NPC269457
Intermediate Similarity	0.7234	NPC267704
Intermediate Similarity	0.7232	NPC152812
Intermediate Similarity	0.7232	NPC45794
Intermediate Similarity	0.7228	NPC103048
Intermediate Similarity	0.7222	NPC474157
Intermediate Similarity	0.7222	NPC210089
Intermediate Similarity	0.7212	NPC89886
Intermediate Similarity	0.7196	NPC475282
Intermediate Similarity	0.7196	NPC40178
Intermediate Similarity	0.7184	NPC469481
Intermediate Similarity	0.7174	NPC190567
Intermediate Similarity	0.7172	NPC323164
Intermediate Similarity	0.717	NPC477251
Intermediate Similarity	0.7158	NPC53299
Intermediate Similarity	0.7157	NPC322598
Intermediate Similarity	0.7157	NPC160548
Intermediate Similarity	0.7157	NPC210529
Intermediate Similarity	0.7157	NPC229242
Intermediate Similarity	0.7157	NPC175852
Intermediate Similarity	0.7156	NPC321852
Intermediate Similarity	0.7143	NPC31786
Intermediate Similarity	0.7143	NPC176228
Intermediate Similarity	0.7129	NPC12695
Intermediate Similarity	0.7128	NPC208183
Intermediate Similarity	0.7128	NPC477770
Intermediate Similarity	0.7128	NPC39600
Intermediate Similarity	0.7128	NPC243289
Intermediate Similarity	0.7128	NPC197581
Intermediate Similarity	0.7117	NPC221275
Intermediate Similarity	0.7117	NPC217111
Intermediate Similarity	0.7115	NPC188895
Intermediate Similarity	0.7105	NPC202015
Intermediate Similarity	0.7103	NPC47536
Intermediate Similarity	0.7103	NPC20485
Intermediate Similarity	0.7103	NPC470007
Intermediate Similarity	0.7097	NPC89950
Intermediate Similarity	0.7091	NPC306977
Intermediate Similarity	0.7091	NPC477475
Intermediate Similarity	0.7091	NPC477476
Intermediate Similarity	0.7091	NPC287055
Intermediate Similarity	0.7091	NPC206414
Intermediate Similarity	0.7091	NPC242957
Intermediate Similarity	0.7087	NPC217621
Intermediate Similarity	0.7087	NPC203925
Intermediate Similarity	0.7083	NPC318107
Intermediate Similarity	0.708	NPC76308
Intermediate Similarity	0.708	NPC325295
Intermediate Similarity	0.7075	NPC209632
Intermediate Similarity	0.7071	NPC119631
Intermediate Similarity	0.7071	NPC110704

Drug Structure

NPD3672 OpenBabel08211703112D 22 22 0 0 1 0 0 0 0 0999 V2000 6.0622 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 9.0000 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 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 4.3301 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 16 1 0 0 0 0 3 22 1 0 0 0 0 4 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 16 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014937
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.12
ALogP	0.3775
MLogP	3.22
XLogP	8.463
HDA	2
HBD	0
Rotatable Bonds	15
TPSA	26.3
RO5 Violation	2