NPASS drugs

Drug Information

Drug ID:	NPD6582
Drug Name:	Afimoxifene
Molecular Formula:	C26H29NO2
Canonical SMILES:	CC/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O
Standard InCHI:	InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
Standard InCHIKey:	DODQJNMQWMSYGS-QPLCGJKRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6582

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	112
0.1-0.2	923
0.2-0.3	2826
0.3-0.4	9725
0.4-0.5	3441
0.5-0.6	5727
0.6-0.7	6952
0.7-0.8	1160
0.8-0.85	23
0.85-0.9	0
0.9-0.95	1
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	0.9016	NPC255253
Intermediate Similarity	0.8448	NPC113457
Intermediate Similarity	0.8387	NPC263835
Intermediate Similarity	0.8306	NPC256369
Intermediate Similarity	0.824	NPC321133
Intermediate Similarity	0.8205	NPC470393
Intermediate Similarity	0.8201	NPC245974
Intermediate Similarity	0.8188	NPC247298
Intermediate Similarity	0.816	NPC43275
Intermediate Similarity	0.8151	NPC75440
Intermediate Similarity	0.8151	NPC201959
Intermediate Similarity	0.8125	NPC211218
Intermediate Similarity	0.812	NPC108875
Intermediate Similarity	0.812	NPC38079
Intermediate Similarity	0.8083	NPC474272
Intermediate Similarity	0.8062	NPC62101
Intermediate Similarity	0.8062	NPC95733
Intermediate Similarity	0.8047	NPC36016
Intermediate Similarity	0.8047	NPC100099
Intermediate Similarity	0.8034	NPC192596
Intermediate Similarity	0.8029	NPC83289
Intermediate Similarity	0.8029	NPC189724
Intermediate Similarity	0.8029	NPC212850
Intermediate Similarity	0.8	NPC29477
Intermediate Similarity	0.7984	NPC76465
Intermediate Similarity	0.7984	NPC303370
Intermediate Similarity	0.7984	NPC38761
Intermediate Similarity	0.7983	NPC135464
Intermediate Similarity	0.7983	NPC92623
Intermediate Similarity	0.7969	NPC54972
Intermediate Similarity	0.7967	NPC35344
Intermediate Similarity	0.7967	NPC141003
Intermediate Similarity	0.7953	NPC103916
Intermediate Similarity	0.7951	NPC266932
Intermediate Similarity	0.7951	NPC166837
Intermediate Similarity	0.7949	NPC51633
Intermediate Similarity	0.7939	NPC218323
Intermediate Similarity	0.7939	NPC304630
Intermediate Similarity	0.7939	NPC17837
Intermediate Similarity	0.7934	NPC265211
Intermediate Similarity	0.7934	NPC306045
Intermediate Similarity	0.7923	NPC106914
Intermediate Similarity	0.7923	NPC134195
Intermediate Similarity	0.7923	NPC86502
Intermediate Similarity	0.7923	NPC197351
Intermediate Similarity	0.7923	NPC246648
Intermediate Similarity	0.791	NPC471953
Intermediate Similarity	0.7907	NPC150026
Intermediate Similarity	0.7899	NPC233396
Intermediate Similarity	0.7899	NPC154899
Intermediate Similarity	0.7891	NPC83279
Intermediate Similarity	0.7874	NPC295259
Intermediate Similarity	0.7874	NPC163036
Intermediate Similarity	0.7863	NPC188022
Intermediate Similarity	0.7863	NPC103420
Intermediate Similarity	0.7863	NPC17809
Intermediate Similarity	0.7863	NPC320242
Intermediate Similarity	0.7863	NPC285040
Intermediate Similarity	0.7863	NPC102540
Intermediate Similarity	0.7863	NPC316797
Intermediate Similarity	0.7846	NPC307020
Intermediate Similarity	0.7846	NPC328267
Intermediate Similarity	0.7845	NPC313918
Intermediate Similarity	0.7833	NPC326801
Intermediate Similarity	0.7829	NPC290451
Intermediate Similarity	0.7829	NPC127389
Intermediate Similarity	0.7815	NPC474603
Intermediate Similarity	0.7815	NPC12987
Intermediate Similarity	0.7812	NPC93398
Intermediate Similarity	0.7812	NPC258979
Intermediate Similarity	0.7812	NPC8283
Intermediate Similarity	0.7812	NPC41801
Intermediate Similarity	0.7803	NPC283049
Intermediate Similarity	0.7803	NPC50315
Intermediate Similarity	0.7803	NPC230479
Intermediate Similarity	0.7803	NPC26879
Intermediate Similarity	0.7803	NPC276212
Intermediate Similarity	0.7795	NPC74821
Intermediate Similarity	0.7778	NPC85292
Intermediate Similarity	0.7778	NPC229147
Intermediate Similarity	0.7778	NPC100870
Intermediate Similarity	0.7778	NPC274732
Intermediate Similarity	0.7778	NPC54507
Intermediate Similarity	0.7754	NPC193528
Intermediate Similarity	0.7752	NPC318357
Intermediate Similarity	0.775	NPC8302
Intermediate Similarity	0.7744	NPC149796
Intermediate Similarity	0.7742	NPC290353
Intermediate Similarity	0.7742	NPC42911
Intermediate Similarity	0.7742	NPC153795
Intermediate Similarity	0.7727	NPC28476
Intermediate Similarity	0.7727	NPC81641
Intermediate Similarity	0.7727	NPC133407
Intermediate Similarity	0.7717	NPC86947
Intermediate Similarity	0.7717	NPC474933
Intermediate Similarity	0.7698	NPC185541
Intermediate Similarity	0.7698	NPC296526
Intermediate Similarity	0.7698	NPC464
Intermediate Similarity	0.7692	NPC193364
Intermediate Similarity	0.7687	NPC274717
Intermediate Similarity	0.7687	NPC222572
Intermediate Similarity	0.7687	NPC87224
Intermediate Similarity	0.7687	NPC53986
Intermediate Similarity	0.7687	NPC38664
Intermediate Similarity	0.768	NPC123175
Intermediate Similarity	0.768	NPC176730
Intermediate Similarity	0.768	NPC26524
Intermediate Similarity	0.7672	NPC26244
Intermediate Similarity	0.7669	NPC134431
Intermediate Similarity	0.7669	NPC156854
Intermediate Similarity	0.7656	NPC470626
Intermediate Similarity	0.7656	NPC131118
Intermediate Similarity	0.7652	NPC48990
Intermediate Similarity	0.7652	NPC293701
Intermediate Similarity	0.7652	NPC114901
Intermediate Similarity	0.7647	NPC247018
Intermediate Similarity	0.7647	NPC307123
Intermediate Similarity	0.7647	NPC300166
Intermediate Similarity	0.7647	NPC97870
Intermediate Similarity	0.7639	NPC115144
Intermediate Similarity	0.7639	NPC277857
Intermediate Similarity	0.7638	NPC141090
Intermediate Similarity	0.7638	NPC19290
Intermediate Similarity	0.7634	NPC471315
Intermediate Similarity	0.7634	NPC471314
Intermediate Similarity	0.763	NPC134360
Intermediate Similarity	0.763	NPC93962
Intermediate Similarity	0.7627	NPC51333
Intermediate Similarity	0.7627	NPC78119
Intermediate Similarity	0.7627	NPC132078
Intermediate Similarity	0.7627	NPC471576
Intermediate Similarity	0.7627	NPC216468
Intermediate Similarity	0.7619	NPC161696
Intermediate Similarity	0.7615	NPC131868
Intermediate Similarity	0.7615	NPC207613
Intermediate Similarity	0.7612	NPC251571
Intermediate Similarity	0.7609	NPC476615
Intermediate Similarity	0.7609	NPC476617
Intermediate Similarity	0.7609	NPC476616
Intermediate Similarity	0.7607	NPC473388
Intermediate Similarity	0.7603	NPC473855
Intermediate Similarity	0.7597	NPC172253
Intermediate Similarity	0.7597	NPC310338
Intermediate Similarity	0.7597	NPC59561
Intermediate Similarity	0.7597	NPC281298
Intermediate Similarity	0.7594	NPC194519
Intermediate Similarity	0.7594	NPC141739
Intermediate Similarity	0.7594	NPC113495
Intermediate Similarity	0.7594	NPC136112
Intermediate Similarity	0.7591	NPC189482
Intermediate Similarity	0.7586	NPC470935
Intermediate Similarity	0.7586	NPC151715
Intermediate Similarity	0.7586	NPC471032
Intermediate Similarity	0.7583	NPC305205
Intermediate Similarity	0.7581	NPC46844
Intermediate Similarity	0.7581	NPC95977
Intermediate Similarity	0.7578	NPC323948
Intermediate Similarity	0.7578	NPC293619
Intermediate Similarity	0.7576	NPC261992
Intermediate Similarity	0.7576	NPC31344
Intermediate Similarity	0.7576	NPC317769
Intermediate Similarity	0.7574	NPC114102
Intermediate Similarity	0.7571	NPC299583
Intermediate Similarity	0.7568	NPC56635
Intermediate Similarity	0.7563	NPC213730
Intermediate Similarity	0.7561	NPC146530
Intermediate Similarity	0.7559	NPC53906
Intermediate Similarity	0.7559	NPC51345
Intermediate Similarity	0.7557	NPC262156
Intermediate Similarity	0.7557	NPC312675
Intermediate Similarity	0.7557	NPC113865
Intermediate Similarity	0.7557	NPC54872
Intermediate Similarity	0.7557	NPC470212
Intermediate Similarity	0.7557	NPC473853
Intermediate Similarity	0.7557	NPC251259
Intermediate Similarity	0.7557	NPC343720
Intermediate Similarity	0.7557	NPC184651
Intermediate Similarity	0.7557	NPC324571
Intermediate Similarity	0.7556	NPC39064
Intermediate Similarity	0.7556	NPC155838
Intermediate Similarity	0.7556	NPC47283
Intermediate Similarity	0.7538	NPC95614
Intermediate Similarity	0.7538	NPC56214
Intermediate Similarity	0.7538	NPC227217
Intermediate Similarity	0.7538	NPC117780
Intermediate Similarity	0.7538	NPC165133
Intermediate Similarity	0.7538	NPC232316
Intermediate Similarity	0.7538	NPC242885
Intermediate Similarity	0.7537	NPC58607
Intermediate Similarity	0.7537	NPC301713
Intermediate Similarity	0.7537	NPC191037
Intermediate Similarity	0.7537	NPC178284
Intermediate Similarity	0.7536	NPC469610
Intermediate Similarity	0.7519	NPC270030
Intermediate Similarity	0.7519	NPC474214
Intermediate Similarity	0.7519	NPC94276
Intermediate Similarity	0.7519	NPC159132
Intermediate Similarity	0.7519	NPC109822
Intermediate Similarity	0.7519	NPC474040
Intermediate Similarity	0.7518	NPC280653

Drug Structure

NPD6582 OpenBabel08211710072D 30 32 0 0 0 0 0 0 0 0999 V2000 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 -2.5981 3.5000 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 0.8660 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 29 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004000
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5284643
ChEBI
CAS Number

Drug Properties

Molecular Weight	387.22
ALogP	0.0101
MLogP	3.99
XLogP	8.738
HDA	1
HBD	1
Rotatable Bonds	12
TPSA	32.7
RO5 Violation	1