NPASS drugs

Drug Information

Drug ID:	NPD3097
Drug Name:
Molecular Formula:	C18H25Cl3O2
Canonical SMILES:	Clc1ccc(cc1)CCCCCCCCCCC(C(=O)O)(Cl)Cl
Standard InCHI:	InChI=1S/C18H25Cl3O2/c19-16-12-10-15(11-13-16)9-7-5-3-1-2-4-6-8-14-18(20,21)17(22)23/h10-13H,1-9,14H2,(H,22,23)
Standard InCHIKey:	GPCJDSXBRMKASP-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3097

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	144
0.1-0.2	902
0.2-0.3	2580
0.3-0.4	10331
0.4-0.5	13492
0.5-0.6	2998
0.6-0.7	406
0.7-0.8	35
0.8-0.85	2
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	0.837	NPC44830
Intermediate Similarity	0.8043	NPC127343
Intermediate Similarity	0.7963	NPC313981
Intermediate Similarity	0.7789	NPC285773
Intermediate Similarity	0.7653	NPC322387
Intermediate Similarity	0.7629	NPC95965
Intermediate Similarity	0.76	NPC70940
Intermediate Similarity	0.76	NPC274455
Intermediate Similarity	0.76	NPC86670
Intermediate Similarity	0.7576	NPC329064
Intermediate Similarity	0.7545	NPC216122
Intermediate Similarity	0.7525	NPC86987
Intermediate Similarity	0.7477	NPC291426
Intermediate Similarity	0.7407	NPC324786
Intermediate Similarity	0.7368	NPC471318
Intermediate Similarity	0.7333	NPC477767
Intermediate Similarity	0.7264	NPC271475
Intermediate Similarity	0.7255	NPC84288
Intermediate Similarity	0.7245	NPC288903
Intermediate Similarity	0.7228	NPC477693
Intermediate Similarity	0.7228	NPC477704
Intermediate Similarity	0.7184	NPC141607
Intermediate Similarity	0.7184	NPC317645
Intermediate Similarity	0.7184	NPC187725
Intermediate Similarity	0.7157	NPC9822
Intermediate Similarity	0.7143	NPC172925
Intermediate Similarity	0.713	NPC94487
Intermediate Similarity	0.713	NPC136810
Intermediate Similarity	0.713	NPC264728
Intermediate Similarity	0.713	NPC133809
Intermediate Similarity	0.713	NPC225079
Intermediate Similarity	0.713	NPC128248
Intermediate Similarity	0.7115	NPC323164
Intermediate Similarity	0.71	NPC294134
Intermediate Similarity	0.7064	NPC475978
Intermediate Similarity	0.7064	NPC474820
Intermediate Similarity	0.7019	NPC110704
Remote Similarity	0.6989	NPC155429
Remote Similarity	0.6981	NPC206764
Remote Similarity	0.697	NPC323103
Remote Similarity	0.6944	NPC120393
Remote Similarity	0.6937	NPC19136
Remote Similarity	0.6937	NPC329282
Remote Similarity	0.6916	NPC261947
Remote Similarity	0.6916	NPC469893
Remote Similarity	0.69	NPC270507
Remote Similarity	0.6881	NPC217621
Remote Similarity	0.6852	NPC122493
Remote Similarity	0.6852	NPC10781
Remote Similarity	0.6852	NPC325499
Remote Similarity	0.6852	NPC226041
Remote Similarity	0.6852	NPC293628
Remote Similarity	0.6852	NPC469891
Remote Similarity	0.6852	NPC469890
Remote Similarity	0.6852	NPC469892
Remote Similarity	0.6852	NPC324569
Remote Similarity	0.6847	NPC329556
Remote Similarity	0.6847	NPC471310
Remote Similarity	0.6837	NPC272260
Remote Similarity	0.6832	NPC267704
Remote Similarity	0.6827	NPC231591
Remote Similarity	0.6814	NPC94751
Remote Similarity	0.6814	NPC142326
Remote Similarity	0.6814	NPC244933
Remote Similarity	0.6814	NPC85560
Remote Similarity	0.6804	NPC9796
Remote Similarity	0.68	NPC103387
Remote Similarity	0.6789	NPC160548
Remote Similarity	0.6789	NPC210529
Remote Similarity	0.6789	NPC175852
Remote Similarity	0.6789	NPC229242
Remote Similarity	0.6768	NPC121800
Remote Similarity	0.6765	NPC475710
Remote Similarity	0.6762	NPC62765
Remote Similarity	0.6757	NPC25458
Remote Similarity	0.6757	NPC304873
Remote Similarity	0.6733	NPC477770
Remote Similarity	0.6729	NPC34243
Remote Similarity	0.6727	NPC7435
Remote Similarity	0.6727	NPC12730
Remote Similarity	0.6727	NPC54647
Remote Similarity	0.6727	NPC245561
Remote Similarity	0.6727	NPC221825
Remote Similarity	0.6726	NPC321670
Remote Similarity	0.6697	NPC253423
Remote Similarity	0.6697	NPC289201
Remote Similarity	0.6696	NPC255676
Remote Similarity	0.6692	NPC76453
Remote Similarity	0.6667	NPC30390
Remote Similarity	0.6667	NPC170484
Remote Similarity	0.6667	NPC52472
Remote Similarity	0.6636	NPC329387
Remote Similarity	0.6636	NPC317280
Remote Similarity	0.6634	NPC121478
Remote Similarity	0.6634	NPC73637
Remote Similarity	0.6632	NPC208302
Remote Similarity	0.6632	NPC74458
Remote Similarity	0.6609	NPC475465
Remote Similarity	0.6609	NPC249811
Remote Similarity	0.6609	NPC472314
Remote Similarity	0.6607	NPC474112
Remote Similarity	0.6607	NPC284477
Remote Similarity	0.6606	NPC61944
Remote Similarity	0.6602	NPC123476
Remote Similarity	0.66	NPC164449
Remote Similarity	0.66	NPC477703
Remote Similarity	0.66	NPC184030
Remote Similarity	0.6598	NPC189371
Remote Similarity	0.6589	NPC473247
Remote Similarity	0.6581	NPC475002
Remote Similarity	0.6581	NPC95126
Remote Similarity	0.6579	NPC105899
Remote Similarity	0.6577	NPC228435
Remote Similarity	0.6571	NPC325441
Remote Similarity	0.6566	NPC103488
Remote Similarity	0.6562	NPC271437
Remote Similarity	0.6562	NPC285679
Remote Similarity	0.6552	NPC31274
Remote Similarity	0.6549	NPC164859
Remote Similarity	0.6549	NPC247976
Remote Similarity	0.6549	NPC13426
Remote Similarity	0.6549	NPC160382
Remote Similarity	0.6545	NPC270654
Remote Similarity	0.6538	NPC318107
Remote Similarity	0.6522	NPC37914
Remote Similarity	0.6518	NPC469481
Remote Similarity	0.6518	NPC282895
Remote Similarity	0.6505	NPC44546
Remote Similarity	0.65	NPC139901
Remote Similarity	0.65	NPC151405
Remote Similarity	0.6495	NPC108218
Remote Similarity	0.6495	NPC208075
Remote Similarity	0.6491	NPC261573
Remote Similarity	0.6491	NPC8931
Remote Similarity	0.6491	NPC120693
Remote Similarity	0.6486	NPC179411
Remote Similarity	0.6486	NPC322598
Remote Similarity	0.6476	NPC194326
Remote Similarity	0.6471	NPC242957
Remote Similarity	0.6471	NPC306977
Remote Similarity	0.6471	NPC93287
Remote Similarity	0.6471	NPC287055
Remote Similarity	0.6471	NPC477476
Remote Similarity	0.6471	NPC477475
Remote Similarity	0.6471	NPC206414
Remote Similarity	0.6466	NPC20485
Remote Similarity	0.6466	NPC156648
Remote Similarity	0.6465	NPC298023
Remote Similarity	0.6449	NPC258627
Remote Similarity	0.6442	NPC99482
Remote Similarity	0.6441	NPC319579
Remote Similarity	0.6436	NPC157055
Remote Similarity	0.6436	NPC17408
Remote Similarity	0.6436	NPC285716
Remote Similarity	0.6435	NPC13495
Remote Similarity	0.6435	NPC67043
Remote Similarity	0.6435	NPC474307
Remote Similarity	0.6435	NPC471186
Remote Similarity	0.6429	NPC325497
Remote Similarity	0.6429	NPC32203
Remote Similarity	0.6429	NPC206800
Remote Similarity	0.6429	NPC474283
Remote Similarity	0.6422	NPC261181
Remote Similarity	0.6417	NPC91452
Remote Similarity	0.6417	NPC294458
Remote Similarity	0.6417	NPC471721
Remote Similarity	0.6412	NPC48909
Remote Similarity	0.641	NPC318327
Remote Similarity	0.6408	NPC149263
Remote Similarity	0.6404	NPC471317
Remote Similarity	0.64	NPC76455
Remote Similarity	0.64	NPC137847
Remote Similarity	0.64	NPC224544
Remote Similarity	0.6387	NPC474689
Remote Similarity	0.6387	NPC66208
Remote Similarity	0.6379	NPC329705
Remote Similarity	0.6379	NPC317592
Remote Similarity	0.6379	NPC193640
Remote Similarity	0.6379	NPC475905
Remote Similarity	0.6379	NPC188677
Remote Similarity	0.6379	NPC474111
Remote Similarity	0.6379	NPC100767
Remote Similarity	0.6379	NPC25385
Remote Similarity	0.6372	NPC473325
Remote Similarity	0.6372	NPC158623
Remote Similarity	0.6364	NPC130398
Remote Similarity	0.6364	NPC221275
Remote Similarity	0.6355	NPC220893
Remote Similarity	0.6339	NPC78701
Remote Similarity	0.6339	NPC145052
Remote Similarity	0.6339	NPC260000
Remote Similarity	0.6339	NPC35448
Remote Similarity	0.6337	NPC300205
Remote Similarity	0.6333	NPC474584
Remote Similarity	0.633	NPC77273
Remote Similarity	0.6325	NPC21929
Remote Similarity	0.6321	NPC69057
Remote Similarity	0.6321	NPC89377
Remote Similarity	0.6311	NPC230068
Remote Similarity	0.6311	NPC9274

Drug Structure

NPD3097 OpenBabel08211702562D 24 24 0 0 0 0 0 0 0 0999 V2000 -4.3301 -4.5000 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 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 -6.0622 -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 -6.0622 -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 -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 -6.9282 -4.0000 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 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -2.1340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 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 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007469
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9929731
ChEBI
CAS Number

Drug Properties

Molecular Weight	378.09
ALogP	-0.9377
MLogP	2.89
XLogP	8.199
HDA	2
HBD	1
Rotatable Bonds	16
TPSA	37.3
RO5 Violation	2