NPASS drugs

Drug Information

Drug ID:	NPD3211
Drug Name:
Molecular Formula:	C18H37NO2
Canonical SMILES:	CCCCCCCCCCCCCCCC(=NCCO)O
Standard InCHI:	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
Standard InCHIKey:	HXYVTAGFYLMHSO-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3211

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	26
0.1-0.2	11127
0.2-0.3	12429
0.3-0.4	5981
0.4-0.5	1006
0.5-0.6	226
0.6-0.7	80
0.7-0.8	9
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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	NPC319709
High Similarity	1.0	NPC289484
High Similarity	0.8837	NPC241279
Intermediate Similarity	0.84	NPC270041
Intermediate Similarity	0.8163	NPC329181
Intermediate Similarity	0.8163	NPC319110
Intermediate Similarity	0.7818	NPC325550
Intermediate Similarity	0.7818	NPC329003
Intermediate Similarity	0.7818	NPC326524
Intermediate Similarity	0.7636	NPC321030
Intermediate Similarity	0.7556	NPC31557
Intermediate Similarity	0.7556	NPC28394
Intermediate Similarity	0.7544	NPC145627
Intermediate Similarity	0.7111	NPC277333
Intermediate Similarity	0.7091	NPC242930
Remote Similarity	0.6977	NPC181516
Remote Similarity	0.6977	NPC205141
Remote Similarity	0.6977	NPC12231
Remote Similarity	0.6977	NPC272998
Remote Similarity	0.6977	NPC152759
Remote Similarity	0.6977	NPC139131
Remote Similarity	0.6977	NPC291158
Remote Similarity	0.6977	NPC185538
Remote Similarity	0.6935	NPC195165
Remote Similarity	0.6889	NPC474914
Remote Similarity	0.6889	NPC474392
Remote Similarity	0.6885	NPC474402
Remote Similarity	0.6852	NPC123814
Remote Similarity	0.6852	NPC474322
Remote Similarity	0.6825	NPC28348
Remote Similarity	0.6825	NPC474299
Remote Similarity	0.6825	NPC473985
Remote Similarity	0.6825	NPC475808
Remote Similarity	0.6825	NPC474298
Remote Similarity	0.6744	NPC126915
Remote Similarity	0.6739	NPC74352
Remote Similarity	0.6719	NPC103712
Remote Similarity	0.6719	NPC291196
Remote Similarity	0.6667	NPC97967
Remote Similarity	0.6615	NPC477200
Remote Similarity	0.6604	NPC80350
Remote Similarity	0.6557	NPC316674
Remote Similarity	0.6552	NPC472578
Remote Similarity	0.6545	NPC137327
Remote Similarity	0.6512	NPC163556
Remote Similarity	0.6512	NPC112242
Remote Similarity	0.6512	NPC185041
Remote Similarity	0.6512	NPC147096
Remote Similarity	0.6512	NPC225783
Remote Similarity	0.6512	NPC24506
Remote Similarity	0.6512	NPC236797
Remote Similarity	0.65	NPC477644
Remote Similarity	0.6441	NPC476537
Remote Similarity	0.6441	NPC216415
Remote Similarity	0.6415	NPC29222
Remote Similarity	0.6415	NPC96966
Remote Similarity	0.6415	NPC121062
Remote Similarity	0.6379	NPC8979
Remote Similarity	0.6324	NPC288086
Remote Similarity	0.6316	NPC471917
Remote Similarity	0.625	NPC197039
Remote Similarity	0.625	NPC111686
Remote Similarity	0.6232	NPC264417
Remote Similarity	0.6232	NPC217095
Remote Similarity	0.623	NPC130807
Remote Similarity	0.6222	NPC72324
Remote Similarity	0.6222	NPC66124
Remote Similarity	0.6222	NPC1748
Remote Similarity	0.6222	NPC319034
Remote Similarity	0.6222	NPC193062
Remote Similarity	0.6176	NPC43219
Remote Similarity	0.6154	NPC470110
Remote Similarity	0.6129	NPC29468
Remote Similarity	0.6122	NPC471282
Remote Similarity	0.6122	NPC221022
Remote Similarity	0.6111	NPC87359
Remote Similarity	0.6111	NPC180402
Remote Similarity	0.6102	NPC471443
Remote Similarity	0.6102	NPC471605
Remote Similarity	0.6087	NPC86064
Remote Similarity	0.6066	NPC474627
Remote Similarity	0.6066	NPC201338
Remote Similarity	0.6066	NPC328786
Remote Similarity	0.6066	NPC319131
Remote Similarity	0.6061	NPC474812
Remote Similarity	0.6047	NPC279895
Remote Similarity	0.6029	NPC320865
Remote Similarity	0.6029	NPC477643
Remote Similarity	0.6029	NPC477641
Remote Similarity	0.6029	NPC474403
Remote Similarity	0.6	NPC267243
Remote Similarity	0.6	NPC470109
Remote Similarity	0.6	NPC122962
Remote Similarity	0.6	NPC95174
Remote Similarity	0.6	NPC152008
Remote Similarity	0.5972	NPC473984
Remote Similarity	0.597	NPC477642
Remote Similarity	0.5965	NPC473872
Remote Similarity	0.5965	NPC49494
Remote Similarity	0.5965	NPC188341
Remote Similarity	0.5902	NPC325734
Remote Similarity	0.5893	NPC326283
Remote Similarity	0.5893	NPC321394
Remote Similarity	0.5873	NPC17455
Remote Similarity	0.5849	NPC469781
Remote Similarity	0.5846	NPC470108
Remote Similarity	0.5833	NPC316242
Remote Similarity	0.5789	NPC261571
Remote Similarity	0.5781	NPC477106
Remote Similarity	0.5763	NPC471442
Remote Similarity	0.5763	NPC470666
Remote Similarity	0.5763	NPC471423
Remote Similarity	0.5753	NPC478017
Remote Similarity	0.5753	NPC315131
Remote Similarity	0.5753	NPC315535
Remote Similarity	0.5745	NPC474089
Remote Similarity	0.5745	NPC474120
Remote Similarity	0.5741	NPC12438
Remote Similarity	0.5741	NPC30195
Remote Similarity	0.5735	NPC478256
Remote Similarity	0.5733	NPC82799
Remote Similarity	0.5714	NPC150560
Remote Similarity	0.5714	NPC177022
Remote Similarity	0.5714	NPC25237
Remote Similarity	0.5686	NPC160261
Remote Similarity	0.5686	NPC469759
Remote Similarity	0.566	NPC326521
Remote Similarity	0.5658	NPC477730
Remote Similarity	0.5658	NPC474312
Remote Similarity	0.5645	NPC471421
Remote Similarity	0.5645	NPC233364
Remote Similarity	0.5645	NPC254541
Remote Similarity	0.5636	NPC324004
Remote Similarity	0.5636	NPC328497
Remote Similarity	0.5614	NPC224624
Remote Similarity	0.5606	NPC477525
Remote Similarity	0.5606	NPC238646

Drug Structure

NPD3211 OpenBabel08211702562D 23 22 0 0 0 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 -0.8660 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 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 -3.4641 2.0000 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 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 3 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001481
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4671
ChEBI
CAS Number

Drug Properties

Molecular Weight	299.28
ALogP	-4.4008
MLogP	3.11
XLogP	7.069
HDA	3
HBD	2
Rotatable Bonds	19
TPSA	52.82
RO5 Violation	2