NPASS drugs

Drug Information

Drug ID:	NPD3199
Drug Name:
Molecular Formula:	C18H35IO2
Canonical SMILES:	CCCCCCCCCC(CCCCCCCC(=O)O)I
Standard InCHI:	InChI=1S/C18H35IO2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17H,2-16H2,1H3,(H,20,21)
Standard InCHIKey:	QLENVUBDLCZSPR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3199

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	274
0.1-0.2	6258
0.2-0.3	13095
0.3-0.4	7635
0.4-0.5	2943
0.5-0.6	463
0.6-0.7	126
0.7-0.8	57
0.8-0.85	22
0.85-0.9	10
0.9-0.95	7
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	0.9268	NPC196924
High Similarity	0.9268	NPC307783
High Similarity	0.9268	NPC149184
High Similarity	0.9268	NPC216630
High Similarity	0.9268	NPC171736
High Similarity	0.9268	NPC209970
High Similarity	0.9048	NPC67462
High Similarity	0.8837	NPC74845
High Similarity	0.878	NPC113928
High Similarity	0.878	NPC279026
High Similarity	0.878	NPC301585
High Similarity	0.878	NPC14227
High Similarity	0.878	NPC201844
High Similarity	0.878	NPC261080
High Similarity	0.878	NPC154186
High Similarity	0.878	NPC301696
High Similarity	0.8636	NPC8219
Intermediate Similarity	0.8444	NPC30195
Intermediate Similarity	0.8444	NPC12438
Intermediate Similarity	0.8409	NPC19305
Intermediate Similarity	0.8409	NPC255837
Intermediate Similarity	0.8333	NPC118968
Intermediate Similarity	0.8333	NPC214610
Intermediate Similarity	0.8333	NPC294085
Intermediate Similarity	0.8333	NPC183424
Intermediate Similarity	0.8261	NPC328497
Intermediate Similarity	0.8261	NPC324004
Intermediate Similarity	0.8261	NPC21844
Intermediate Similarity	0.8182	NPC71317
Intermediate Similarity	0.8182	NPC129972
Intermediate Similarity	0.8182	NPC301528
Intermediate Similarity	0.814	NPC161097
Intermediate Similarity	0.814	NPC12156
Intermediate Similarity	0.814	NPC28598
Intermediate Similarity	0.8095	NPC268826
Intermediate Similarity	0.8085	NPC477878
Intermediate Similarity	0.8085	NPC106872
Intermediate Similarity	0.8085	NPC324793
Intermediate Similarity	0.8049	NPC155263
Intermediate Similarity	0.7955	NPC163746
Intermediate Similarity	0.7955	NPC103286
Intermediate Similarity	0.7826	NPC55023
Intermediate Similarity	0.7805	NPC156630
Intermediate Similarity	0.7778	NPC236579
Intermediate Similarity	0.7778	NPC203531
Intermediate Similarity	0.7755	NPC90904
Intermediate Similarity	0.7674	NPC22903
Intermediate Similarity	0.7674	NPC201622
Intermediate Similarity	0.7674	NPC305660
Intermediate Similarity	0.7674	NPC54980
Intermediate Similarity	0.766	NPC314679
Intermediate Similarity	0.7619	NPC134782
Intermediate Similarity	0.7609	NPC317128
Intermediate Similarity	0.7551	NPC304162
Intermediate Similarity	0.7551	NPC26253
Intermediate Similarity	0.75	NPC31551
Intermediate Similarity	0.75	NPC219536
Intermediate Similarity	0.7447	NPC469781
Intermediate Similarity	0.7447	NPC47363
Intermediate Similarity	0.7447	NPC287231
Intermediate Similarity	0.7347	NPC131770
Intermediate Similarity	0.7347	NPC200618
Intermediate Similarity	0.7333	NPC165533
Intermediate Similarity	0.7333	NPC250028
Intermediate Similarity	0.7333	NPC256163
Intermediate Similarity	0.7333	NPC149299
Intermediate Similarity	0.7333	NPC40597
Intermediate Similarity	0.7317	NPC175342
Intermediate Similarity	0.7308	NPC72722
Intermediate Similarity	0.7273	NPC73245
Intermediate Similarity	0.7255	NPC470412
Intermediate Similarity	0.7255	NPC470410
Intermediate Similarity	0.7174	NPC53541
Intermediate Similarity	0.7174	NPC325452
Intermediate Similarity	0.7174	NPC248763
Intermediate Similarity	0.717	NPC53463
Intermediate Similarity	0.717	NPC87564
Intermediate Similarity	0.717	NPC85813
Intermediate Similarity	0.717	NPC87394
Intermediate Similarity	0.717	NPC469937
Intermediate Similarity	0.717	NPC25417
Intermediate Similarity	0.717	NPC154245
Intermediate Similarity	0.717	NPC261831
Intermediate Similarity	0.717	NPC281972
Intermediate Similarity	0.717	NPC88966
Intermediate Similarity	0.717	NPC6095
Intermediate Similarity	0.717	NPC32467
Intermediate Similarity	0.717	NPC320588
Intermediate Similarity	0.717	NPC424
Intermediate Similarity	0.717	NPC23155
Intermediate Similarity	0.717	NPC290563
Intermediate Similarity	0.7111	NPC223249
Intermediate Similarity	0.7111	NPC80234
Intermediate Similarity	0.7045	NPC158179
Intermediate Similarity	0.7021	NPC289686
Intermediate Similarity	0.7	NPC180534
Remote Similarity	0.6981	NPC1813
Remote Similarity	0.6981	NPC294548
Remote Similarity	0.6981	NPC139029
Remote Similarity	0.6981	NPC70387
Remote Similarity	0.6981	NPC321062
Remote Similarity	0.6981	NPC36061
Remote Similarity	0.6939	NPC166287
Remote Similarity	0.6923	NPC100096
Remote Similarity	0.6909	NPC18951
Remote Similarity	0.6909	NPC477201
Remote Similarity	0.6905	NPC18224
Remote Similarity	0.6905	NPC328710
Remote Similarity	0.6875	NPC76051
Remote Similarity	0.6792	NPC92114
Remote Similarity	0.6792	NPC18357
Remote Similarity	0.6792	NPC281245
Remote Similarity	0.6739	NPC3531
Remote Similarity	0.6731	NPC50457
Remote Similarity	0.6731	NPC55678
Remote Similarity	0.6667	NPC109026
Remote Similarity	0.6667	NPC252843
Remote Similarity	0.6667	NPC128996
Remote Similarity	0.6607	NPC187777
Remote Similarity	0.6607	NPC179764
Remote Similarity	0.6604	NPC262968
Remote Similarity	0.6604	NPC287811
Remote Similarity	0.66	NPC145045
Remote Similarity	0.66	NPC105329
Remote Similarity	0.66	NPC52700
Remote Similarity	0.66	NPC63182
Remote Similarity	0.6591	NPC317203
Remote Similarity	0.6585	NPC174368
Remote Similarity	0.6552	NPC106851
Remote Similarity	0.6552	NPC469924
Remote Similarity	0.6552	NPC274927
Remote Similarity	0.6552	NPC470363
Remote Similarity	0.6522	NPC326532
Remote Similarity	0.6491	NPC225929
Remote Similarity	0.6481	NPC310746
Remote Similarity	0.6471	NPC326957
Remote Similarity	0.6471	NPC249754
Remote Similarity	0.6444	NPC80396
Remote Similarity	0.6444	NPC80641
Remote Similarity	0.6444	NPC154642
Remote Similarity	0.6441	NPC243532
Remote Similarity	0.6429	NPC274290
Remote Similarity	0.6429	NPC473863
Remote Similarity	0.6429	NPC54766
Remote Similarity	0.6415	NPC224227
Remote Similarity	0.6415	NPC59051
Remote Similarity	0.64	NPC273545
Remote Similarity	0.6364	NPC57499
Remote Similarity	0.6364	NPC39633
Remote Similarity	0.6364	NPC309606
Remote Similarity	0.6364	NPC139545
Remote Similarity	0.6346	NPC216130
Remote Similarity	0.6333	NPC469923
Remote Similarity	0.6333	NPC201939
Remote Similarity	0.6304	NPC74352
Remote Similarity	0.6279	NPC149101
Remote Similarity	0.6279	NPC76608
Remote Similarity	0.6279	NPC16578
Remote Similarity	0.6279	NPC225318
Remote Similarity	0.6275	NPC308301
Remote Similarity	0.623	NPC235788
Remote Similarity	0.623	NPC474552
Remote Similarity	0.6226	NPC5413
Remote Similarity	0.6226	NPC149821
Remote Similarity	0.6226	NPC476469
Remote Similarity	0.6222	NPC86545
Remote Similarity	0.6222	NPC223374
Remote Similarity	0.6222	NPC196442
Remote Similarity	0.6222	NPC301398
Remote Similarity	0.6182	NPC161366
Remote Similarity	0.6167	NPC174447
Remote Similarity	0.6167	NPC251042
Remote Similarity	0.6167	NPC235242
Remote Similarity	0.6167	NPC122521
Remote Similarity	0.6167	NPC469921
Remote Similarity	0.614	NPC10316
Remote Similarity	0.614	NPC228473
Remote Similarity	0.614	NPC223677
Remote Similarity	0.614	NPC128061
Remote Similarity	0.614	NPC200845
Remote Similarity	0.614	NPC28779
Remote Similarity	0.6136	NPC205141
Remote Similarity	0.6136	NPC185538
Remote Similarity	0.6136	NPC139131
Remote Similarity	0.6136	NPC291158
Remote Similarity	0.6136	NPC181516
Remote Similarity	0.6136	NPC152759
Remote Similarity	0.6136	NPC12231
Remote Similarity	0.6136	NPC272998
Remote Similarity	0.6129	NPC328089
Remote Similarity	0.6129	NPC314103
Remote Similarity	0.6129	NPC68343
Remote Similarity	0.6111	NPC305182
Remote Similarity	0.6111	NPC319110
Remote Similarity	0.6111	NPC329181
Remote Similarity	0.6087	NPC474914
Remote Similarity	0.6087	NPC474392
Remote Similarity	0.6066	NPC174560
Remote Similarity	0.6066	NPC40082
Remote Similarity	0.6066	NPC125312

Drug Structure

NPD3199 OpenBabel08211702562D 22 21 0 0 1 0 0 0 0 0999 V2000 14.7224 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 3 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 7.7942 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 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 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 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 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009888
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	128689
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.17
ALogP	-2.816
MLogP	3.11
XLogP	8.472
HDA	2
HBD	1
Rotatable Bonds	19
TPSA	37.3
RO5 Violation	2