NPASS drugs

Drug Information

Drug ID:	NPD3198
Drug Name:
Molecular Formula:	C18H34O3
Canonical SMILES:	CCCCCCC1CCC(C1CCCCCCC(=O)O)O
Standard InCHI:	InChI=1S/C18H34O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)
Standard InCHIKey:	NMAOJFAMEOVURT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3198

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	158
0.1-0.2	2433
0.2-0.3	11552
0.3-0.4	6028
0.4-0.5	5600
0.5-0.6	4302
0.6-0.7	731
0.7-0.8	83
0.8-0.85	2
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	0.873	NPC319007
Intermediate Similarity	0.8	NPC324793
Intermediate Similarity	0.8	NPC477878
Intermediate Similarity	0.7818	NPC324004
Intermediate Similarity	0.7818	NPC21844
Intermediate Similarity	0.7818	NPC328497
Intermediate Similarity	0.7761	NPC475062
Intermediate Similarity	0.7742	NPC470363
Intermediate Similarity	0.7679	NPC106872
Intermediate Similarity	0.7636	NPC314679
Intermediate Similarity	0.7627	NPC72722
Intermediate Similarity	0.7571	NPC280026
Intermediate Similarity	0.7571	NPC167702
Intermediate Similarity	0.7538	NPC314103
Intermediate Similarity	0.75	NPC252032
Intermediate Similarity	0.75	NPC321732
Intermediate Similarity	0.75	NPC324607
Intermediate Similarity	0.75	NPC180199
Intermediate Similarity	0.75	NPC477919
Intermediate Similarity	0.75	NPC469941
Intermediate Similarity	0.75	NPC98711
Intermediate Similarity	0.75	NPC319589
Intermediate Similarity	0.75	NPC476734
Intermediate Similarity	0.75	NPC319671
Intermediate Similarity	0.7465	NPC212733
Intermediate Similarity	0.7455	NPC55023
Intermediate Similarity	0.7429	NPC310766
Intermediate Similarity	0.7424	NPC476330
Intermediate Similarity	0.7414	NPC90904
Intermediate Similarity	0.7397	NPC199965
Intermediate Similarity	0.7397	NPC476732
Intermediate Similarity	0.7391	NPC477929
Intermediate Similarity	0.7385	NPC474552
Intermediate Similarity	0.7361	NPC279537
Intermediate Similarity	0.7361	NPC4209
Intermediate Similarity	0.7353	NPC82315
Intermediate Similarity	0.7333	NPC88735
Intermediate Similarity	0.7333	NPC47031
Intermediate Similarity	0.7321	NPC12438
Intermediate Similarity	0.7321	NPC30195
Intermediate Similarity	0.726	NPC207010
Intermediate Similarity	0.726	NPC214030
Intermediate Similarity	0.726	NPC70996
Intermediate Similarity	0.726	NPC143133
Intermediate Similarity	0.726	NPC298168
Intermediate Similarity	0.726	NPC83108
Intermediate Similarity	0.726	NPC317913
Intermediate Similarity	0.726	NPC474404
Intermediate Similarity	0.7241	NPC304162
Intermediate Similarity	0.7237	NPC7414
Intermediate Similarity	0.7206	NPC469925
Intermediate Similarity	0.7188	NPC475821
Intermediate Similarity	0.7162	NPC34046
Intermediate Similarity	0.7162	NPC324700
Intermediate Similarity	0.7162	NPC185465
Intermediate Similarity	0.7162	NPC80089
Intermediate Similarity	0.7162	NPC224802
Intermediate Similarity	0.7162	NPC171426
Intermediate Similarity	0.7143	NPC477850
Intermediate Similarity	0.7143	NPC245866
Intermediate Similarity	0.7143	NPC469781
Intermediate Similarity	0.7121	NPC235788
Intermediate Similarity	0.7119	NPC305182
Intermediate Similarity	0.7083	NPC477930
Intermediate Similarity	0.7083	NPC472854
Intermediate Similarity	0.7069	NPC200618
Intermediate Similarity	0.7069	NPC131770
Intermediate Similarity	0.7067	NPC201225
Intermediate Similarity	0.7067	NPC80891
Intermediate Similarity	0.7067	NPC472310
Intermediate Similarity	0.7067	NPC201276
Intermediate Similarity	0.7067	NPC320144
Intermediate Similarity	0.7059	NPC42060
Intermediate Similarity	0.7042	NPC469940
Intermediate Similarity	0.7042	NPC58057
Intermediate Similarity	0.7042	NPC151018
Intermediate Similarity	0.7042	NPC156277
Intermediate Similarity	0.7042	NPC320549
Intermediate Similarity	0.7013	NPC477935
Intermediate Similarity	0.7	NPC213178
Intermediate Similarity	0.7	NPC314084
Intermediate Similarity	0.7	NPC64466
Intermediate Similarity	0.7	NPC327728
Intermediate Similarity	0.7	NPC6120
Intermediate Similarity	0.7	NPC131892
Intermediate Similarity	0.7	NPC474962
Remote Similarity	0.6986	NPC472311
Remote Similarity	0.6986	NPC179922
Remote Similarity	0.6986	NPC24014
Remote Similarity	0.6986	NPC27349
Remote Similarity	0.6974	NPC472853
Remote Similarity	0.6974	NPC115418
Remote Similarity	0.6964	NPC74845
Remote Similarity	0.6957	NPC286842
Remote Similarity	0.6944	NPC475232
Remote Similarity	0.6944	NPC473775
Remote Similarity	0.6944	NPC475260
Remote Similarity	0.6944	NPC473699
Remote Similarity	0.6944	NPC51249
Remote Similarity	0.6944	NPC474100
Remote Similarity	0.6944	NPC232112
Remote Similarity	0.6935	NPC23155
Remote Similarity	0.6935	NPC320588
Remote Similarity	0.6935	NPC53463
Remote Similarity	0.6935	NPC469937
Remote Similarity	0.6933	NPC329117
Remote Similarity	0.6933	NPC27949
Remote Similarity	0.6933	NPC260814
Remote Similarity	0.6933	NPC323249
Remote Similarity	0.6933	NPC39547
Remote Similarity	0.6923	NPC472019
Remote Similarity	0.6923	NPC259173
Remote Similarity	0.6923	NPC226602
Remote Similarity	0.6923	NPC472020
Remote Similarity	0.6912	NPC157518
Remote Similarity	0.6909	NPC307783
Remote Similarity	0.6909	NPC196924
Remote Similarity	0.6909	NPC248763
Remote Similarity	0.6909	NPC216630
Remote Similarity	0.6909	NPC209970
Remote Similarity	0.6909	NPC171736
Remote Similarity	0.6909	NPC149184
Remote Similarity	0.6909	NPC325452
Remote Similarity	0.6901	NPC470268
Remote Similarity	0.6901	NPC108131
Remote Similarity	0.6897	NPC249754
Remote Similarity	0.6892	NPC477933
Remote Similarity	0.6892	NPC477932
Remote Similarity	0.6883	NPC58631
Remote Similarity	0.6883	NPC12933
Remote Similarity	0.6883	NPC191711
Remote Similarity	0.6875	NPC212843
Remote Similarity	0.6875	NPC472272
Remote Similarity	0.6875	NPC80590
Remote Similarity	0.6849	NPC254340
Remote Similarity	0.6849	NPC477867
Remote Similarity	0.6849	NPC215030
Remote Similarity	0.6842	NPC47363
Remote Similarity	0.6842	NPC287231
Remote Similarity	0.6842	NPC164308
Remote Similarity	0.6835	NPC263974
Remote Similarity	0.6818	NPC472021
Remote Similarity	0.6818	NPC66145
Remote Similarity	0.6812	NPC477931
Remote Similarity	0.6812	NPC268736
Remote Similarity	0.6806	NPC89310
Remote Similarity	0.68	NPC477918
Remote Similarity	0.6795	NPC311642
Remote Similarity	0.6795	NPC30583
Remote Similarity	0.6795	NPC61107
Remote Similarity	0.6795	NPC477936
Remote Similarity	0.6795	NPC121121
Remote Similarity	0.6795	NPC170985
Remote Similarity	0.6795	NPC289486
Remote Similarity	0.6795	NPC212340
Remote Similarity	0.6795	NPC242771
Remote Similarity	0.6795	NPC100366
Remote Similarity	0.6795	NPC164289
Remote Similarity	0.679	NPC134197
Remote Similarity	0.679	NPC312215
Remote Similarity	0.6786	NPC67462
Remote Similarity	0.6761	NPC196197
Remote Similarity	0.6761	NPC28526
Remote Similarity	0.6757	NPC35871
Remote Similarity	0.6757	NPC477934
Remote Similarity	0.6757	NPC97534
Remote Similarity	0.6757	NPC21220
Remote Similarity	0.6757	NPC195155
Remote Similarity	0.6757	NPC125767
Remote Similarity	0.6757	NPC174964
Remote Similarity	0.6757	NPC228411
Remote Similarity	0.6757	NPC68565
Remote Similarity	0.6757	NPC132064
Remote Similarity	0.6757	NPC273366
Remote Similarity	0.6753	NPC477851
Remote Similarity	0.6753	NPC261616
Remote Similarity	0.6753	NPC258965
Remote Similarity	0.6753	NPC156658
Remote Similarity	0.6753	NPC470609
Remote Similarity	0.6724	NPC308301
Remote Similarity	0.6721	NPC100096
Remote Similarity	0.6716	NPC469923
Remote Similarity	0.6714	NPC41542
Remote Similarity	0.6714	NPC474221
Remote Similarity	0.6714	NPC130459
Remote Similarity	0.6714	NPC472984
Remote Similarity	0.6714	NPC478180
Remote Similarity	0.6711	NPC192006
Remote Similarity	0.6709	NPC111409
Remote Similarity	0.6707	NPC211162
Remote Similarity	0.6707	NPC183374
Remote Similarity	0.6707	NPC470009
Remote Similarity	0.6707	NPC48866
Remote Similarity	0.6707	NPC183546
Remote Similarity	0.6707	NPC294480
Remote Similarity	0.6707	NPC247406
Remote Similarity	0.6667	NPC470657
Remote Similarity	0.6667	NPC9880
Remote Similarity	0.6667	NPC230070
Remote Similarity	0.6667	NPC472472

Drug Structure

NPD3198 OpenBabel08211702562D 23 23 0 0 1 0 0 0 0 0999 V2000 5.0949 3.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3871 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001541
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	68764
ChEBI
CAS Number

Drug Properties

Molecular Weight	298.25
ALogP	-3.1018
MLogP	3.11
XLogP	5.95
HDA	3
HBD	2
Rotatable Bonds	15
TPSA	57.53
RO5 Violation	2