NPASS drugs

Drug Information

Drug ID:	NPD2629
Drug Name:	Cyclandelate
Molecular Formula:	C17H24O3
Canonical SMILES:	CC1CC(OC(=O)C(c2ccccc2)O)CC(C1)(C)C
Standard InCHI:	InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
Standard InCHIKey:	WZHCOOQXZCIUNC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2629

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	146
0.1-0.2	566
0.2-0.3	1349
0.3-0.4	3101
0.4-0.5	6283
0.5-0.6	12103
0.6-0.7	6373
0.7-0.8	947
0.8-0.85	18
0.85-0.9	4
0.9-0.95	0
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	0.8962	NPC160382
High Similarity	0.8585	NPC175852
High Similarity	0.8585	NPC210529
High Similarity	0.8585	NPC160548
Intermediate Similarity	0.8448	NPC212891
Intermediate Similarity	0.8211	NPC275576
Intermediate Similarity	0.8174	NPC471188
Intermediate Similarity	0.8174	NPC158282
Intermediate Similarity	0.8167	NPC183339
Intermediate Similarity	0.8167	NPC234337
Intermediate Similarity	0.8167	NPC133389
Intermediate Similarity	0.8145	NPC169913
Intermediate Similarity	0.8115	NPC108286
Intermediate Similarity	0.8087	NPC475002
Intermediate Similarity	0.8087	NPC95126
Intermediate Similarity	0.8067	NPC45794
Intermediate Similarity	0.8062	NPC477896
Intermediate Similarity	0.8049	NPC471466
Intermediate Similarity	0.8033	NPC369
Intermediate Similarity	0.8033	NPC293831
Intermediate Similarity	0.8019	NPC317645
Intermediate Similarity	0.8017	NPC473243
Intermediate Similarity	0.7966	NPC221275
Intermediate Similarity	0.7949	NPC128368
Intermediate Similarity	0.7937	NPC472707
Intermediate Similarity	0.7923	NPC477893
Intermediate Similarity	0.7895	NPC94751
Intermediate Similarity	0.7895	NPC136962
Intermediate Similarity	0.7895	NPC142326
Intermediate Similarity	0.7876	NPC19136
Intermediate Similarity	0.7876	NPC249067
Intermediate Similarity	0.7863	NPC234376
Intermediate Similarity	0.7863	NPC472374
Intermediate Similarity	0.7863	NPC472372
Intermediate Similarity	0.7863	NPC471189
Intermediate Similarity	0.7857	NPC473220
Intermediate Similarity	0.7857	NPC253681
Intermediate Similarity	0.7857	NPC470753
Intermediate Similarity	0.7836	NPC182869
Intermediate Similarity	0.7833	NPC105141
Intermediate Similarity	0.7833	NPC242764
Intermediate Similarity	0.7823	NPC273336
Intermediate Similarity	0.7823	NPC182333
Intermediate Similarity	0.7803	NPC39549
Intermediate Similarity	0.7797	NPC265002
Intermediate Similarity	0.7797	NPC48525
Intermediate Similarity	0.7787	NPC472708
Intermediate Similarity	0.7778	NPC65310
Intermediate Similarity	0.7778	NPC470765
Intermediate Similarity	0.7778	NPC476003
Intermediate Similarity	0.7769	NPC325295
Intermediate Similarity	0.7769	NPC76308
Intermediate Similarity	0.7768	NPC469481
Intermediate Similarity	0.776	NPC12881
Intermediate Similarity	0.776	NPC138798
Intermediate Similarity	0.776	NPC77691
Intermediate Similarity	0.776	NPC140118
Intermediate Similarity	0.7759	NPC469636
Intermediate Similarity	0.7759	NPC281604
Intermediate Similarity	0.7759	NPC475282
Intermediate Similarity	0.775	NPC210531
Intermediate Similarity	0.7739	NPC475203
Intermediate Similarity	0.7739	NPC472316
Intermediate Similarity	0.7739	NPC193640
Intermediate Similarity	0.7739	NPC472315
Intermediate Similarity	0.7739	NPC25385
Intermediate Similarity	0.7739	NPC475905
Intermediate Similarity	0.7739	NPC474376
Intermediate Similarity	0.7739	NPC37115
Intermediate Similarity	0.7731	NPC474363
Intermediate Similarity	0.7731	NPC172525
Intermediate Similarity	0.7727	NPC472551
Intermediate Similarity	0.7727	NPC472545
Intermediate Similarity	0.7719	NPC171831
Intermediate Similarity	0.7719	NPC242913
Intermediate Similarity	0.7719	NPC280616
Intermediate Similarity	0.7717	NPC171007
Intermediate Similarity	0.7717	NPC190849
Intermediate Similarity	0.7704	NPC472546
Intermediate Similarity	0.7704	NPC192658
Intermediate Similarity	0.7698	NPC295664
Intermediate Similarity	0.7698	NPC57607
Intermediate Similarity	0.7692	NPC233692
Intermediate Similarity	0.7692	NPC326187
Intermediate Similarity	0.7687	NPC472547
Intermediate Similarity	0.7687	NPC100913
Intermediate Similarity	0.7687	NPC275592
Intermediate Similarity	0.768	NPC121168
Intermediate Similarity	0.7674	NPC473443
Intermediate Similarity	0.7674	NPC472388
Intermediate Similarity	0.7672	NPC156648
Intermediate Similarity	0.7667	NPC186933
Intermediate Similarity	0.7667	NPC93181
Intermediate Similarity	0.7667	NPC469509
Intermediate Similarity	0.7664	NPC9822
Intermediate Similarity	0.7658	NPC289201
Intermediate Similarity	0.7656	NPC115797
Intermediate Similarity	0.7656	NPC51448
Intermediate Similarity	0.7652	NPC471186
Intermediate Similarity	0.7652	NPC474307
Intermediate Similarity	0.7652	NPC472247
Intermediate Similarity	0.7647	NPC91703
Intermediate Similarity	0.7642	NPC42657
Intermediate Similarity	0.7642	NPC204784
Intermediate Similarity	0.7638	NPC470816
Intermediate Similarity	0.7638	NPC79608
Intermediate Similarity	0.7638	NPC137416
Intermediate Similarity	0.7636	NPC206764
Intermediate Similarity	0.763	NPC41481
Intermediate Similarity	0.763	NPC27377
Intermediate Similarity	0.763	NPC97947
Intermediate Similarity	0.763	NPC87448
Intermediate Similarity	0.763	NPC291599
Intermediate Similarity	0.763	NPC118080
Intermediate Similarity	0.763	NPC472576
Intermediate Similarity	0.7627	NPC133308
Intermediate Similarity	0.7619	NPC85511
Intermediate Similarity	0.7619	NPC14141
Intermediate Similarity	0.7615	NPC72915
Intermediate Similarity	0.7612	NPC9905
Intermediate Similarity	0.7612	NPC473301
Intermediate Similarity	0.7611	NPC225079
Intermediate Similarity	0.7607	NPC31274
Intermediate Similarity	0.7597	NPC217431
Intermediate Similarity	0.7597	NPC225103
Intermediate Similarity	0.7591	NPC34943
Intermediate Similarity	0.7591	NPC38696
Intermediate Similarity	0.7586	NPC477251
Intermediate Similarity	0.7581	NPC243059
Intermediate Similarity	0.7581	NPC280827
Intermediate Similarity	0.7578	NPC5486
Intermediate Similarity	0.7576	NPC28836
Intermediate Similarity	0.7576	NPC126516
Intermediate Similarity	0.7576	NPC311492
Intermediate Similarity	0.7576	NPC203486
Intermediate Similarity	0.7576	NPC48929
Intermediate Similarity	0.7574	NPC27518
Intermediate Similarity	0.7574	NPC34012
Intermediate Similarity	0.7574	NPC304110
Intermediate Similarity	0.757	NPC329064
Intermediate Similarity	0.7563	NPC477250
Intermediate Similarity	0.7563	NPC66208
Intermediate Similarity	0.7563	NPC474314
Intermediate Similarity	0.7561	NPC254233
Intermediate Similarity	0.7557	NPC239358
Intermediate Similarity	0.7557	NPC80599
Intermediate Similarity	0.7556	NPC97667
Intermediate Similarity	0.7556	NPC171207
Intermediate Similarity	0.7556	NPC90614
Intermediate Similarity	0.7556	NPC476643
Intermediate Similarity	0.7556	NPC162613
Intermediate Similarity	0.7556	NPC87934
Intermediate Similarity	0.7544	NPC25458
Intermediate Similarity	0.7544	NPC304873
Intermediate Similarity	0.7541	NPC470820
Intermediate Similarity	0.754	NPC469927
Intermediate Similarity	0.7538	NPC475138
Intermediate Similarity	0.7538	NPC131684
Intermediate Similarity	0.7538	NPC262819
Intermediate Similarity	0.7536	NPC127857
Intermediate Similarity	0.7536	NPC472556
Intermediate Similarity	0.7536	NPC92867
Intermediate Similarity	0.7536	NPC311825
Intermediate Similarity	0.7522	NPC217621
Intermediate Similarity	0.7521	NPC211439
Intermediate Similarity	0.7521	NPC249811
Intermediate Similarity	0.7521	NPC27252
Intermediate Similarity	0.7521	NPC472979
Intermediate Similarity	0.7521	NPC277788
Intermediate Similarity	0.7521	NPC472980
Intermediate Similarity	0.752	NPC241001
Intermediate Similarity	0.752	NPC164852
Intermediate Similarity	0.752	NPC472981
Intermediate Similarity	0.752	NPC50872
Intermediate Similarity	0.7519	NPC30491
Intermediate Similarity	0.7519	NPC471864
Intermediate Similarity	0.7519	NPC262936
Intermediate Similarity	0.7518	NPC272907
Intermediate Similarity	0.7518	NPC470153
Intermediate Similarity	0.7518	NPC477894
Intermediate Similarity	0.7518	NPC2681
Intermediate Similarity	0.75	NPC100402
Intermediate Similarity	0.75	NPC109371
Intermediate Similarity	0.75	NPC272524
Intermediate Similarity	0.75	NPC250046
Intermediate Similarity	0.75	NPC226041
Intermediate Similarity	0.75	NPC472248
Intermediate Similarity	0.75	NPC470215
Intermediate Similarity	0.75	NPC224491
Intermediate Similarity	0.75	NPC105899
Intermediate Similarity	0.75	NPC473215
Intermediate Similarity	0.75	NPC470214
Intermediate Similarity	0.75	NPC476975
Intermediate Similarity	0.75	NPC243601
Intermediate Similarity	0.75	NPC16912
Intermediate Similarity	0.75	NPC476033
Intermediate Similarity	0.75	NPC269457
Intermediate Similarity	0.75	NPC472919
Intermediate Similarity	0.75	NPC60509
Intermediate Similarity	0.75	NPC476599

Drug Structure

NPD2629 OpenBabel08211702172D 21 22 0 0 1 0 0 0 0 0999 V2000 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 -0.0000 1.0000 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 1.5000 0.0000 C 0 0 3 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 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004589
DrugBank	DB04838
ChEMBL	CHEMBL1480987
IUPHAR/BPS
PharmaGKB	PA164748026
KEGG Drug
PubChem CID
ChEBI	3988
CAS Number	456-59-7

Drug Properties

Molecular Weight	276.17
ALogP	0.9279
MLogP	3
XLogP	5.665
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	46.53
RO5 Violation	1