NPASS drugs

Drug Information

Drug ID:	NPD3210
Drug Name:
Molecular Formula:	C18H37NO2
Canonical SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
Standard InCHI:	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Standard InCHIKey:	WWUZIQQURGPMPG-KRWOKUGFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3210

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	33
0.1-0.2	357
0.2-0.3	13970
0.3-0.4	11212
0.4-0.5	4323
0.5-0.6	770
0.6-0.7	202
0.7-0.8	19
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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	1.0	NPC55068
High Similarity	0.8923	NPC324638
Intermediate Similarity	0.8308	NPC113224
Intermediate Similarity	0.8254	NPC47333
Intermediate Similarity	0.7941	NPC103712
Intermediate Similarity	0.7941	NPC291196
Intermediate Similarity	0.7639	NPC140327
Intermediate Similarity	0.7639	NPC51055
Intermediate Similarity	0.7639	NPC3094
Intermediate Similarity	0.7639	NPC212008
Intermediate Similarity	0.7639	NPC62293
Intermediate Similarity	0.7619	NPC168308
Intermediate Similarity	0.7619	NPC302569
Intermediate Similarity	0.75	NPC288086
Intermediate Similarity	0.7424	NPC29468
Intermediate Similarity	0.7353	NPC477525
Intermediate Similarity	0.7273	NPC130807
Intermediate Similarity	0.7213	NPC474495
Intermediate Similarity	0.7213	NPC473672
Intermediate Similarity	0.7213	NPC151782
Intermediate Similarity	0.7143	NPC79367
Intermediate Similarity	0.7143	NPC207657
Intermediate Similarity	0.7049	NPC72699
Remote Similarity	0.6984	NPC474496
Remote Similarity	0.6935	NPC59408
Remote Similarity	0.6935	NPC71053
Remote Similarity	0.6892	NPC314678
Remote Similarity	0.6892	NPC26932
Remote Similarity	0.6885	NPC85079
Remote Similarity	0.6885	NPC31194
Remote Similarity	0.6885	NPC248884
Remote Similarity	0.6885	NPC153538
Remote Similarity	0.6883	NPC475363
Remote Similarity	0.6883	NPC473971
Remote Similarity	0.6883	NPC473972
Remote Similarity	0.6875	NPC473532
Remote Similarity	0.6875	NPC49059
Remote Similarity	0.6875	NPC256209
Remote Similarity	0.6866	NPC326524
Remote Similarity	0.6866	NPC325550
Remote Similarity	0.6866	NPC329003
Remote Similarity	0.6835	NPC82799
Remote Similarity	0.6825	NPC123814
Remote Similarity	0.6812	NPC471023
Remote Similarity	0.68	NPC473588
Remote Similarity	0.68	NPC78562
Remote Similarity	0.6774	NPC473913
Remote Similarity	0.6774	NPC199286
Remote Similarity	0.6774	NPC477727
Remote Similarity	0.6774	NPC474642
Remote Similarity	0.6774	NPC471281
Remote Similarity	0.6774	NPC249670
Remote Similarity	0.6769	NPC473896
Remote Similarity	0.6769	NPC473735
Remote Similarity	0.6769	NPC473725
Remote Similarity	0.6769	NPC473721
Remote Similarity	0.6769	NPC475353
Remote Similarity	0.6769	NPC242930
Remote Similarity	0.6769	NPC477726
Remote Similarity	0.6769	NPC477725
Remote Similarity	0.6769	NPC473910
Remote Similarity	0.6761	NPC129995
Remote Similarity	0.6761	NPC315141
Remote Similarity	0.6716	NPC321030
Remote Similarity	0.6716	NPC181872
Remote Similarity	0.6711	NPC217095
Remote Similarity	0.6711	NPC264417
Remote Similarity	0.6667	NPC477661
Remote Similarity	0.6667	NPC475477
Remote Similarity	0.6667	NPC170776
Remote Similarity	0.6667	NPC475384
Remote Similarity	0.6667	NPC470968
Remote Similarity	0.6667	NPC471959
Remote Similarity	0.6667	NPC55383
Remote Similarity	0.6667	NPC470967
Remote Similarity	0.6667	NPC89824
Remote Similarity	0.6667	NPC477723
Remote Similarity	0.6667	NPC471960
Remote Similarity	0.6667	NPC9273
Remote Similarity	0.6667	NPC470969
Remote Similarity	0.6667	NPC470966
Remote Similarity	0.6667	NPC165447
Remote Similarity	0.6667	NPC76198
Remote Similarity	0.6667	NPC294278
Remote Similarity	0.6667	NPC197272
Remote Similarity	0.6667	NPC256656
Remote Similarity	0.6667	NPC329608
Remote Similarity	0.6667	NPC473847
Remote Similarity	0.6667	NPC224148
Remote Similarity	0.6667	NPC161838
Remote Similarity	0.6667	NPC93639
Remote Similarity	0.6618	NPC312826
Remote Similarity	0.6615	NPC110732
Remote Similarity	0.6613	NPC125122
Remote Similarity	0.6613	NPC471275
Remote Similarity	0.6613	NPC471276
Remote Similarity	0.6613	NPC471280
Remote Similarity	0.6567	NPC470970
Remote Similarity	0.6562	NPC474322
Remote Similarity	0.6557	NPC124183
Remote Similarity	0.6557	NPC55063
Remote Similarity	0.6557	NPC35141
Remote Similarity	0.6557	NPC19834
Remote Similarity	0.6508	NPC291437
Remote Similarity	0.6508	NPC328784
Remote Similarity	0.6508	NPC474460
Remote Similarity	0.6486	NPC127145
Remote Similarity	0.6486	NPC475930
Remote Similarity	0.6486	NPC280065
Remote Similarity	0.6486	NPC45060
Remote Similarity	0.6438	NPC470663
Remote Similarity	0.6429	NPC51166
Remote Similarity	0.6418	NPC8979
Remote Similarity	0.6406	NPC129263
Remote Similarity	0.6406	NPC261571
Remote Similarity	0.64	NPC97614
Remote Similarity	0.64	NPC315199
Remote Similarity	0.64	NPC474674
Remote Similarity	0.6393	NPC76976
Remote Similarity	0.6393	NPC160628
Remote Similarity	0.6393	NPC140501
Remote Similarity	0.6393	NPC269074
Remote Similarity	0.6377	NPC122239
Remote Similarity	0.6377	NPC475931
Remote Similarity	0.6375	NPC314762
Remote Similarity	0.6364	NPC48058
Remote Similarity	0.6351	NPC249713
Remote Similarity	0.6351	NPC23721
Remote Similarity	0.6349	NPC302310
Remote Similarity	0.6338	NPC477106
Remote Similarity	0.6333	NPC116934
Remote Similarity	0.6324	NPC193975
Remote Similarity	0.6308	NPC188341
Remote Similarity	0.6308	NPC35756
Remote Similarity	0.6308	NPC49494
Remote Similarity	0.6308	NPC142092
Remote Similarity	0.6286	NPC327112
Remote Similarity	0.6269	NPC146551
Remote Similarity	0.6269	NPC474513
Remote Similarity	0.6269	NPC317899
Remote Similarity	0.6269	NPC329686
Remote Similarity	0.6269	NPC470963
Remote Similarity	0.6269	NPC474644
Remote Similarity	0.6267	NPC137620
Remote Similarity	0.6267	NPC471022
Remote Similarity	0.6267	NPC474675
Remote Similarity	0.625	NPC235311
Remote Similarity	0.625	NPC253468
Remote Similarity	0.6234	NPC305223
Remote Similarity	0.6232	NPC226848
Remote Similarity	0.623	NPC108195
Remote Similarity	0.623	NPC101616
Remote Similarity	0.6212	NPC26102
Remote Similarity	0.6212	NPC477724
Remote Similarity	0.6212	NPC34577
Remote Similarity	0.6212	NPC217188
Remote Similarity	0.6212	NPC187361
Remote Similarity	0.6207	NPC15934
Remote Similarity	0.6197	NPC475984
Remote Similarity	0.619	NPC121062
Remote Similarity	0.619	NPC29222
Remote Similarity	0.619	NPC96966
Remote Similarity	0.6176	NPC104138
Remote Similarity	0.6176	NPC311648
Remote Similarity	0.6176	NPC261158
Remote Similarity	0.6176	NPC470964
Remote Similarity	0.6176	NPC24216
Remote Similarity	0.6176	NPC306420
Remote Similarity	0.6176	NPC473865
Remote Similarity	0.6176	NPC474643
Remote Similarity	0.6167	NPC249801
Remote Similarity	0.6167	NPC46248
Remote Similarity	0.6164	NPC245947
Remote Similarity	0.6164	NPC255863
Remote Similarity	0.6164	NPC136164
Remote Similarity	0.6164	NPC308844
Remote Similarity	0.6154	NPC470993
Remote Similarity	0.6154	NPC470992
Remote Similarity	0.6145	NPC474312
Remote Similarity	0.6143	NPC319131
Remote Similarity	0.6143	NPC74617
Remote Similarity	0.6143	NPC150505
Remote Similarity	0.6136	NPC74672
Remote Similarity	0.6136	NPC43074
Remote Similarity	0.6136	NPC242503
Remote Similarity	0.6136	NPC209047
Remote Similarity	0.6136	NPC139782
Remote Similarity	0.6111	NPC29697
Remote Similarity	0.6111	NPC470965
Remote Similarity	0.6087	NPC44542
Remote Similarity	0.6087	NPC48968
Remote Similarity	0.6087	NPC594
Remote Similarity	0.6071	NPC228638
Remote Similarity	0.6067	NPC263545
Remote Similarity	0.6067	NPC186840
Remote Similarity	0.6067	NPC15851
Remote Similarity	0.6067	NPC182632
Remote Similarity	0.6067	NPC473604
Remote Similarity	0.6067	NPC473950
Remote Similarity	0.6067	NPC282705

Drug Structure

NPD3210 OpenBabel08211702562D 25 24 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 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 3.0000 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 3.5000 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 -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 -1.7321 3.0000 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 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 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 2 0 0 0 0 16 20 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 15 1 1 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001357
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5280335
ChEBI
CAS Number

Drug Properties

Molecular Weight	299.28
ALogP	-4.153
MLogP	3.11
XLogP	6.018
HDA	3
HBD	3
Rotatable Bonds	19
TPSA	66.48
RO5 Violation	2