NPASS drugs

Drug Information

Drug ID:	NPD5535
Drug Name:	Cyclofenil
Molecular Formula:	C23H24O4
Canonical SMILES:	CC(=O)Oc1ccc(cc1)C(=C1CCCCC1)c1ccc(cc1)OC(=O)C
Standard InCHI:	InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3
Standard InCHIKey:	GVOUFPWUYJWQSK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5535

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	198
0.1-0.2	1208
0.2-0.3	2511
0.3-0.4	8293
0.4-0.5	4981
0.5-0.6	3919
0.6-0.7	7826
0.7-0.8	1843
0.8-0.85	91
0.85-0.9	19
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	0.9038	NPC307425
High Similarity	0.8962	NPC473855
High Similarity	0.8962	NPC473393
High Similarity	0.8942	NPC107101
High Similarity	0.8868	NPC283546
High Similarity	0.8839	NPC51345
High Similarity	0.8727	NPC231251
High Similarity	0.8727	NPC88868
High Similarity	0.8727	NPC25067
High Similarity	0.8716	NPC291837
High Similarity	0.8696	NPC264976
High Similarity	0.8644	NPC470887
High Similarity	0.8644	NPC315807
High Similarity	0.8636	NPC259554
High Similarity	0.8624	NPC157473
High Similarity	0.8624	NPC151530
High Similarity	0.8571	NPC89630
High Similarity	0.8532	NPC176971
High Similarity	0.8519	NPC109637
High Similarity	0.8509	NPC296526
Intermediate Similarity	0.844	NPC128730
Intermediate Similarity	0.8407	NPC280760
Intermediate Similarity	0.8393	NPC473809
Intermediate Similarity	0.8364	NPC326447
Intermediate Similarity	0.8364	NPC113457
Intermediate Similarity	0.8364	NPC326801
Intermediate Similarity	0.8362	NPC183154
Intermediate Similarity	0.8362	NPC263754
Intermediate Similarity	0.8362	NPC471498
Intermediate Similarity	0.8362	NPC471503
Intermediate Similarity	0.8333	NPC300166
Intermediate Similarity	0.8333	NPC303522
Intermediate Similarity	0.8333	NPC279379
Intermediate Similarity	0.8306	NPC32463
Intermediate Similarity	0.8304	NPC474272
Intermediate Similarity	0.8291	NPC293424
Intermediate Similarity	0.8273	NPC139891
Intermediate Similarity	0.8273	NPC470393
Intermediate Similarity	0.8273	NPC238115
Intermediate Similarity	0.8264	NPC201667
Intermediate Similarity	0.8264	NPC73413
Intermediate Similarity	0.8264	NPC140521
Intermediate Similarity	0.8261	NPC235250
Intermediate Similarity	0.8257	NPC179686
Intermediate Similarity	0.825	NPC473464
Intermediate Similarity	0.825	NPC476332
Intermediate Similarity	0.822	NPC172253
Intermediate Similarity	0.822	NPC59561
Intermediate Similarity	0.822	NPC98748
Intermediate Similarity	0.8198	NPC1065
Intermediate Similarity	0.8197	NPC249836
Intermediate Similarity	0.8197	NPC168259
Intermediate Similarity	0.8182	NPC108875
Intermediate Similarity	0.8182	NPC109675
Intermediate Similarity	0.8182	NPC273772
Intermediate Similarity	0.8182	NPC472518
Intermediate Similarity	0.8182	NPC38079
Intermediate Similarity	0.8158	NPC233238
Intermediate Similarity	0.8158	NPC245552
Intermediate Similarity	0.8151	NPC471504
Intermediate Similarity	0.8151	NPC473290
Intermediate Similarity	0.8148	NPC471576
Intermediate Similarity	0.8142	NPC149545
Intermediate Similarity	0.8142	NPC79543
Intermediate Similarity	0.8136	NPC159916
Intermediate Similarity	0.8136	NPC152306
Intermediate Similarity	0.8136	NPC277460
Intermediate Similarity	0.8136	NPC96705
Intermediate Similarity	0.813	NPC128321
Intermediate Similarity	0.812	NPC33717
Intermediate Similarity	0.8115	NPC78446
Intermediate Similarity	0.8115	NPC291899
Intermediate Similarity	0.8115	NPC27671
Intermediate Similarity	0.8108	NPC475269
Intermediate Similarity	0.8099	NPC248429
Intermediate Similarity	0.8099	NPC96286
Intermediate Similarity	0.8095	NPC321956
Intermediate Similarity	0.8091	NPC192596
Intermediate Similarity	0.8087	NPC199462
Intermediate Similarity	0.8083	NPC267064
Intermediate Similarity	0.8083	NPC235190
Intermediate Similarity	0.8083	NPC163200
Intermediate Similarity	0.8083	NPC180006
Intermediate Similarity	0.8083	NPC322569
Intermediate Similarity	0.807	NPC183700
Intermediate Similarity	0.807	NPC475852
Intermediate Similarity	0.807	NPC63345
Intermediate Similarity	0.8067	NPC234956
Intermediate Similarity	0.8067	NPC298796
Intermediate Similarity	0.8053	NPC201959
Intermediate Similarity	0.8053	NPC75440
Intermediate Similarity	0.8049	NPC471827
Intermediate Similarity	0.8049	NPC471828
Intermediate Similarity	0.8047	NPC131950
Intermediate Similarity	0.8034	NPC47194
Intermediate Similarity	0.8031	NPC19157
Intermediate Similarity	0.8031	NPC469956
Intermediate Similarity	0.8018	NPC2518
Intermediate Similarity	0.8017	NPC165106
Intermediate Similarity	0.8016	NPC2989
Intermediate Similarity	0.8016	NPC249425
Intermediate Similarity	0.8	NPC474623
Intermediate Similarity	0.8	NPC210674
Intermediate Similarity	0.8	NPC176590
Intermediate Similarity	0.8	NPC474651
Intermediate Similarity	0.8	NPC71853
Intermediate Similarity	0.8	NPC51633
Intermediate Similarity	0.8	NPC472519
Intermediate Similarity	0.8	NPC31314
Intermediate Similarity	0.8	NPC193193
Intermediate Similarity	0.8	NPC474874
Intermediate Similarity	0.7984	NPC224941
Intermediate Similarity	0.7984	NPC471826
Intermediate Similarity	0.7984	NPC311430
Intermediate Similarity	0.7983	NPC265547
Intermediate Similarity	0.7982	NPC234639
Intermediate Similarity	0.7969	NPC469952
Intermediate Similarity	0.7969	NPC469955
Intermediate Similarity	0.7967	NPC111347
Intermediate Similarity	0.7966	NPC470860
Intermediate Similarity	0.7951	NPC257188
Intermediate Similarity	0.7951	NPC13007
Intermediate Similarity	0.7951	NPC151237
Intermediate Similarity	0.7951	NPC27198
Intermediate Similarity	0.7949	NPC87563
Intermediate Similarity	0.7944	NPC471581
Intermediate Similarity	0.7928	NPC298224
Intermediate Similarity	0.7923	NPC286843
Intermediate Similarity	0.792	NPC194841
Intermediate Similarity	0.792	NPC243688
Intermediate Similarity	0.792	NPC223807
Intermediate Similarity	0.7917	NPC281356
Intermediate Similarity	0.7913	NPC141068
Intermediate Similarity	0.7907	NPC473054
Intermediate Similarity	0.7907	NPC474600
Intermediate Similarity	0.7905	NPC99886
Intermediate Similarity	0.7905	NPC177844
Intermediate Similarity	0.7905	NPC259134
Intermediate Similarity	0.7905	NPC8002
Intermediate Similarity	0.7899	NPC469954
Intermediate Similarity	0.7895	NPC206341
Intermediate Similarity	0.789	NPC470161
Intermediate Similarity	0.789	NPC175298
Intermediate Similarity	0.7886	NPC38761
Intermediate Similarity	0.7886	NPC473942
Intermediate Similarity	0.7886	NPC290605
Intermediate Similarity	0.7886	NPC76465
Intermediate Similarity	0.7886	NPC50720
Intermediate Similarity	0.7886	NPC154176
Intermediate Similarity	0.7886	NPC173350
Intermediate Similarity	0.7881	NPC473264
Intermediate Similarity	0.7881	NPC475815
Intermediate Similarity	0.7874	NPC307042
Intermediate Similarity	0.7874	NPC476399
Intermediate Similarity	0.7874	NPC79184
Intermediate Similarity	0.7869	NPC52247
Intermediate Similarity	0.7869	NPC144418
Intermediate Similarity	0.7869	NPC187868
Intermediate Similarity	0.7863	NPC141003
Intermediate Similarity	0.7863	NPC306365
Intermediate Similarity	0.7863	NPC109241
Intermediate Similarity	0.7863	NPC35344
Intermediate Similarity	0.7863	NPC90903
Intermediate Similarity	0.7857	NPC157212
Intermediate Similarity	0.7857	NPC38209
Intermediate Similarity	0.7857	NPC185066
Intermediate Similarity	0.7857	NPC219923
Intermediate Similarity	0.7857	NPC241224
Intermediate Similarity	0.7851	NPC168050
Intermediate Similarity	0.7846	NPC234865
Intermediate Similarity	0.784	NPC101894
Intermediate Similarity	0.784	NPC213552
Intermediate Similarity	0.784	NPC120225
Intermediate Similarity	0.784	NPC17837
Intermediate Similarity	0.784	NPC304630
Intermediate Similarity	0.7833	NPC124916
Intermediate Similarity	0.7833	NPC101503
Intermediate Similarity	0.7829	NPC133956
Intermediate Similarity	0.7829	NPC296624
Intermediate Similarity	0.7829	NPC207002
Intermediate Similarity	0.7829	NPC471910
Intermediate Similarity	0.7829	NPC167111
Intermediate Similarity	0.7829	NPC318400
Intermediate Similarity	0.7823	NPC107846
Intermediate Similarity	0.7823	NPC229113
Intermediate Similarity	0.7823	NPC256015
Intermediate Similarity	0.7823	NPC294156
Intermediate Similarity	0.7818	NPC100870
Intermediate Similarity	0.7815	NPC81067
Intermediate Similarity	0.7815	NPC19290
Intermediate Similarity	0.7815	NPC9341
Intermediate Similarity	0.7815	NPC128633
Intermediate Similarity	0.7812	NPC250727
Intermediate Similarity	0.7807	NPC260952
Intermediate Similarity	0.7805	NPC100099
Intermediate Similarity	0.7805	NPC36016
Intermediate Similarity	0.7805	NPC150214
Intermediate Similarity	0.7805	NPC302211
Intermediate Similarity	0.7795	NPC476748
Intermediate Similarity	0.7795	NPC238309

Drug Structure

NPD5535 OpenBabel08211708292D 27 29 0 0 0 0 0 0 0 0999 V2000 -4.3301 -3.5000 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 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 -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 -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 -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 -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 -4.3301 -4.5000 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 -3.5000 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 -2.5981 -4.5000 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 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 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 2 0 0 0 0 9 13 2 0 0 0 0 9 19 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 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 22 1 0 0 0 0 16 24 2 0 0 0 0 16 26 1 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000385
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.17
ALogP	-0.825
MLogP	3.55
XLogP	7.371
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	52.6
RO5 Violation	1