NPASS drugs

Drug Information

Drug ID:	NPD3214
Drug Name:	ES-285
Molecular Formula:	C18H39NO
Canonical SMILES:	CCCCCCCCCCCCCCC[C@H]([C@@H](N)C)O
Standard InCHI:	InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/t17-,18+/m0/s1
Standard InCHIKey:	YRYJJIXWWQLGGV-ZWKOTPCHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3214

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	39
0.1-0.2	10804
0.2-0.3	12655
0.3-0.4	6025
0.4-0.5	1014
0.5-0.6	238
0.6-0.7	96
0.7-0.8	9
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	5

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	0.9583	NPC474322
High Similarity	0.9583	NPC123814
High Similarity	0.9565	NPC29222
High Similarity	0.9565	NPC121062
High Similarity	0.9565	NPC96966
High Similarity	0.8846	NPC8979
Intermediate Similarity	0.8364	NPC319131
Intermediate Similarity	0.807	NPC17455
Intermediate Similarity	0.8	NPC302569
Intermediate Similarity	0.8	NPC168308
Intermediate Similarity	0.7925	NPC270041
Intermediate Similarity	0.7541	NPC113224
Intermediate Similarity	0.7193	NPC471443
Intermediate Similarity	0.7193	NPC471605
Intermediate Similarity	0.7167	NPC47333
Intermediate Similarity	0.7077	NPC476695
Intermediate Similarity	0.7077	NPC476696
Intermediate Similarity	0.7077	NPC476694
Intermediate Similarity	0.7077	NPC306973
Remote Similarity	0.6981	NPC193872
Remote Similarity	0.6957	NPC97967
Remote Similarity	0.6885	NPC145627
Remote Similarity	0.6842	NPC471442
Remote Similarity	0.6842	NPC471423
Remote Similarity	0.6809	NPC474914
Remote Similarity	0.6809	NPC474392
Remote Similarity	0.6792	NPC289484
Remote Similarity	0.6792	NPC319709
Remote Similarity	0.6769	NPC268922
Remote Similarity	0.6716	NPC474468
Remote Similarity	0.6667	NPC475694
Remote Similarity	0.6667	NPC476537
Remote Similarity	0.6667	NPC216415
Remote Similarity	0.6667	NPC3094
Remote Similarity	0.6667	NPC477002
Remote Similarity	0.6667	NPC473710
Remote Similarity	0.6615	NPC471418
Remote Similarity	0.6552	NPC471917
Remote Similarity	0.6522	NPC272998
Remote Similarity	0.6522	NPC193062
Remote Similarity	0.6522	NPC139131
Remote Similarity	0.6522	NPC185538
Remote Similarity	0.6522	NPC181516
Remote Similarity	0.6522	NPC205141
Remote Similarity	0.6522	NPC291158
Remote Similarity	0.6522	NPC66124
Remote Similarity	0.6522	NPC319034
Remote Similarity	0.6522	NPC72324
Remote Similarity	0.6522	NPC1748
Remote Similarity	0.6508	NPC55068
Remote Similarity	0.6491	NPC470664
Remote Similarity	0.6429	NPC140327
Remote Similarity	0.6429	NPC62293
Remote Similarity	0.6429	NPC212008
Remote Similarity	0.6429	NPC51055
Remote Similarity	0.6406	NPC474928
Remote Similarity	0.64	NPC28394
Remote Similarity	0.64	NPC31557
Remote Similarity	0.6393	NPC233364
Remote Similarity	0.6393	NPC471421
Remote Similarity	0.6389	NPC473972
Remote Similarity	0.6389	NPC473971
Remote Similarity	0.6389	NPC475363
Remote Similarity	0.6379	NPC277072
Remote Similarity	0.6379	NPC178263
Remote Similarity	0.6364	NPC195165
Remote Similarity	0.6308	NPC286851
Remote Similarity	0.6308	NPC303798
Remote Similarity	0.6304	NPC126915
Remote Similarity	0.6304	NPC267243
Remote Similarity	0.6304	NPC122962
Remote Similarity	0.6304	NPC84444
Remote Similarity	0.6304	NPC145217
Remote Similarity	0.623	NPC204709
Remote Similarity	0.6216	NPC79367
Remote Similarity	0.619	NPC30126
Remote Similarity	0.619	NPC57846
Remote Similarity	0.619	NPC474014
Remote Similarity	0.617	NPC152759
Remote Similarity	0.617	NPC12231
Remote Similarity	0.6154	NPC198341
Remote Similarity	0.6154	NPC471780
Remote Similarity	0.6154	NPC471892
Remote Similarity	0.6154	NPC223386
Remote Similarity	0.6154	NPC75435
Remote Similarity	0.6154	NPC142290
Remote Similarity	0.6154	NPC241279
Remote Similarity	0.614	NPC50457
Remote Similarity	0.6129	NPC143809
Remote Similarity	0.6129	NPC193593
Remote Similarity	0.6129	NPC290106
Remote Similarity	0.6129	NPC76726
Remote Similarity	0.6102	NPC272396
Remote Similarity	0.6087	NPC24506
Remote Similarity	0.6087	NPC236797
Remote Similarity	0.6087	NPC163556
Remote Similarity	0.6087	NPC141902
Remote Similarity	0.6087	NPC112242
Remote Similarity	0.6087	NPC185041
Remote Similarity	0.6087	NPC147096
Remote Similarity	0.6087	NPC477200
Remote Similarity	0.6087	NPC225783
Remote Similarity	0.6078	NPC471282
Remote Similarity	0.6061	NPC77191
Remote Similarity	0.6061	NPC69798
Remote Similarity	0.6061	NPC474402
Remote Similarity	0.6061	NPC473952
Remote Similarity	0.6061	NPC101746
Remote Similarity	0.6061	NPC116377
Remote Similarity	0.6032	NPC68974
Remote Similarity	0.6	NPC207657
Remote Similarity	0.6	NPC163134
Remote Similarity	0.6	NPC74352
Remote Similarity	0.6	NPC471419
Remote Similarity	0.6	NPC277333
Remote Similarity	0.5974	NPC320936
Remote Similarity	0.597	NPC59221
Remote Similarity	0.5938	NPC8087
Remote Similarity	0.5938	NPC62507
Remote Similarity	0.5915	NPC26932
Remote Similarity	0.5915	NPC208657
Remote Similarity	0.5909	NPC41429
Remote Similarity	0.5897	NPC192025
Remote Similarity	0.5897	NPC253975
Remote Similarity	0.5897	NPC125253
Remote Similarity	0.5882	NPC306763
Remote Similarity	0.5882	NPC266242
Remote Similarity	0.5882	NPC74555
Remote Similarity	0.5882	NPC254617
Remote Similarity	0.587	NPC110884
Remote Similarity	0.5857	NPC324638
Remote Similarity	0.5846	NPC306462
Remote Similarity	0.5846	NPC69669
Remote Similarity	0.5846	NPC218150
Remote Similarity	0.5846	NPC150680
Remote Similarity	0.5846	NPC2432
Remote Similarity	0.5846	NPC22774
Remote Similarity	0.5818	NPC215358
Remote Similarity	0.5818	NPC469781
Remote Similarity	0.5806	NPC311668
Remote Similarity	0.5806	NPC278209
Remote Similarity	0.5806	NPC65832
Remote Similarity	0.5806	NPC10262
Remote Similarity	0.5797	NPC474812
Remote Similarity	0.5797	NPC474298
Remote Similarity	0.5797	NPC475808
Remote Similarity	0.5797	NPC473419
Remote Similarity	0.5797	NPC28348
Remote Similarity	0.5797	NPC474299
Remote Similarity	0.5797	NPC473985
Remote Similarity	0.5797	NPC475715
Remote Similarity	0.5797	NPC475127
Remote Similarity	0.5781	NPC328786
Remote Similarity	0.5781	NPC201338
Remote Similarity	0.5781	NPC474627
Remote Similarity	0.5775	NPC55274
Remote Similarity	0.5769	NPC221022
Remote Similarity	0.5753	NPC217095
Remote Similarity	0.5753	NPC264417
Remote Similarity	0.5741	NPC222078
Remote Similarity	0.5738	NPC470666
Remote Similarity	0.5735	NPC184150
Remote Similarity	0.5735	NPC141156
Remote Similarity	0.5714	NPC190385
Remote Similarity	0.5714	NPC115800
Remote Similarity	0.5714	NPC163538
Remote Similarity	0.5714	NPC176164
Remote Similarity	0.5714	NPC473914
Remote Similarity	0.5714	NPC103712
Remote Similarity	0.5714	NPC291196
Remote Similarity	0.5714	NPC189301
Remote Similarity	0.5714	NPC139569
Remote Similarity	0.569	NPC93888
Remote Similarity	0.569	NPC316231
Remote Similarity	0.569	NPC270805
Remote Similarity	0.569	NPC324825
Remote Similarity	0.569	NPC112890
Remote Similarity	0.5679	NPC470282
Remote Similarity	0.5672	NPC233034
Remote Similarity	0.5652	NPC159845
Remote Similarity	0.5652	NPC313882
Remote Similarity	0.5652	NPC279895
Remote Similarity	0.5652	NPC474469
Remote Similarity	0.5634	NPC28959
Remote Similarity	0.5634	NPC299603
Remote Similarity	0.5634	NPC137554
Remote Similarity	0.5634	NPC285014
Remote Similarity	0.5634	NPC255535
Remote Similarity	0.5625	NPC254541
Remote Similarity	0.5616	NPC78562
Remote Similarity	0.5616	NPC473588
Remote Similarity	0.5614	NPC324004
Remote Similarity	0.5614	NPC328497
Remote Similarity	0.5606	NPC470665

Drug Structure

NPD3214 OpenBabel08211702562D 23 22 0 0 1 0 0 0 0 0999 V2000 12.9904 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 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 10.3923 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 8.6603 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 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 6.0622 1.5000 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 4.3301 1.5000 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 2.5981 1.5000 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 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 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 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 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 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 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 2 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 16 1 1 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007138
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	285.30
ALogP	-5.2404
MLogP	3.22
XLogP	7.4
HDA	2
HBD	2
Rotatable Bonds	19
TPSA	46.25
RO5 Violation	2