NPASS drugs

Drug Information

Drug ID:	NPD4141
Drug Name:
Molecular Formula:	C20H26O4
Canonical SMILES:	OC(C(O)(C)C)CCc1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)C
Standard InCHI:	InChI=1S/C20H26O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,16,21,24H,8-9H2,1-5H3
Standard InCHIKey:	NZIUPDOWWMGNCV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4141

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	154
0.1-0.2	639
0.2-0.3	1374
0.3-0.4	3907
0.4-0.5	8570
0.5-0.6	12440
0.6-0.7	3335
0.7-0.8	416
0.8-0.85	40
0.85-0.9	13
0.9-0.95	2
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	0.9314	NPC247976
High Similarity	0.9231	NPC100767
High Similarity	0.8909	NPC217111
High Similarity	0.8899	NPC470253
High Similarity	0.8889	NPC265513
High Similarity	0.8807	NPC292834
High Similarity	0.8679	NPC329282
High Similarity	0.8596	NPC318173
High Similarity	0.8571	NPC215419
High Similarity	0.8545	NPC474057
High Similarity	0.8519	NPC83409
High Similarity	0.8519	NPC185763
High Similarity	0.8509	NPC323440
High Similarity	0.8509	NPC80605
High Similarity	0.8509	NPC222968
Intermediate Similarity	0.8431	NPC153885
Intermediate Similarity	0.8376	NPC476234
Intermediate Similarity	0.8376	NPC472981
Intermediate Similarity	0.835	NPC238219
Intermediate Similarity	0.8333	NPC133461
Intermediate Similarity	0.8273	NPC112903
Intermediate Similarity	0.8269	NPC260233
Intermediate Similarity	0.8257	NPC471186
Intermediate Similarity	0.8257	NPC172483
Intermediate Similarity	0.8252	NPC155232
Intermediate Similarity	0.823	NPC93287
Intermediate Similarity	0.823	NPC143768
Intermediate Similarity	0.8208	NPC329387
Intermediate Similarity	0.8208	NPC317280
Intermediate Similarity	0.8205	NPC202015
Intermediate Similarity	0.8205	NPC476645
Intermediate Similarity	0.8142	NPC218855
Intermediate Similarity	0.8136	NPC105709
Intermediate Similarity	0.8113	NPC239185
Intermediate Similarity	0.8103	NPC469843
Intermediate Similarity	0.8087	NPC474095
Intermediate Similarity	0.8077	NPC188844
Intermediate Similarity	0.8077	NPC1682
Intermediate Similarity	0.8073	NPC274443
Intermediate Similarity	0.8073	NPC329556
Intermediate Similarity	0.8058	NPC173413
Intermediate Similarity	0.8056	NPC225079
Intermediate Similarity	0.8037	NPC134882
Intermediate Similarity	0.8037	NPC49994
Intermediate Similarity	0.8037	NPC75724
Intermediate Similarity	0.8036	NPC475282
Intermediate Similarity	0.8033	NPC294050
Intermediate Similarity	0.8033	NPC328997
Intermediate Similarity	0.8018	NPC37914
Intermediate Similarity	0.8017	NPC318067
Intermediate Similarity	0.8017	NPC328107
Intermediate Similarity	0.8	NPC196673
Intermediate Similarity	0.8	NPC130591
Intermediate Similarity	0.8	NPC471721
Intermediate Similarity	0.8	NPC234637
Intermediate Similarity	0.7983	NPC472680
Intermediate Similarity	0.7983	NPC472679
Intermediate Similarity	0.7982	NPC222390
Intermediate Similarity	0.7982	NPC186128
Intermediate Similarity	0.7982	NPC244427
Intermediate Similarity	0.7982	NPC471188
Intermediate Similarity	0.7982	NPC280789
Intermediate Similarity	0.7982	NPC471189
Intermediate Similarity	0.7981	NPC284475
Intermediate Similarity	0.7967	NPC146239
Intermediate Similarity	0.7949	NPC212891
Intermediate Similarity	0.7944	NPC265220
Intermediate Similarity	0.7931	NPC93181
Intermediate Similarity	0.7931	NPC186933
Intermediate Similarity	0.7928	NPC134120
Intermediate Similarity	0.7913	NPC471481
Intermediate Similarity	0.7905	NPC323420
Intermediate Similarity	0.7903	NPC478165
Intermediate Similarity	0.7903	NPC316553
Intermediate Similarity	0.7903	NPC478162
Intermediate Similarity	0.789	NPC476993
Intermediate Similarity	0.789	NPC109514
Intermediate Similarity	0.7881	NPC471553
Intermediate Similarity	0.7876	NPC470252
Intermediate Similarity	0.7869	NPC85511
Intermediate Similarity	0.7869	NPC472681
Intermediate Similarity	0.7864	NPC157778
Intermediate Similarity	0.7863	NPC9274
Intermediate Similarity	0.7857	NPC142326
Intermediate Similarity	0.7857	NPC94751
Intermediate Similarity	0.7851	NPC269923
Intermediate Similarity	0.7851	NPC167323
Intermediate Similarity	0.785	NPC185208
Intermediate Similarity	0.785	NPC219573
Intermediate Similarity	0.7845	NPC326664
Intermediate Similarity	0.7843	NPC307
Intermediate Similarity	0.7843	NPC160339
Intermediate Similarity	0.7833	NPC133302
Intermediate Similarity	0.7826	NPC66208
Intermediate Similarity	0.7823	NPC81135
Intermediate Similarity	0.7788	NPC211439
Intermediate Similarity	0.7787	NPC65627
Intermediate Similarity	0.7778	NPC274839
Intermediate Similarity	0.7778	NPC262819
Intermediate Similarity	0.7767	NPC43945
Intermediate Similarity	0.776	NPC115797
Intermediate Similarity	0.776	NPC51448
Intermediate Similarity	0.7759	NPC242957
Intermediate Similarity	0.7759	NPC206414
Intermediate Similarity	0.7759	NPC287055
Intermediate Similarity	0.7759	NPC306977
Intermediate Similarity	0.775	NPC204784
Intermediate Similarity	0.7742	NPC236405
Intermediate Similarity	0.7739	NPC133308
Intermediate Similarity	0.7736	NPC59677
Intermediate Similarity	0.7734	NPC144257
Intermediate Similarity	0.7731	NPC61651
Intermediate Similarity	0.7727	NPC133809
Intermediate Similarity	0.7727	NPC128248
Intermediate Similarity	0.7727	NPC136810
Intermediate Similarity	0.7724	NPC325740
Intermediate Similarity	0.7717	NPC471334
Intermediate Similarity	0.7714	NPC277277
Intermediate Similarity	0.7706	NPC145052
Intermediate Similarity	0.7705	NPC18785
Intermediate Similarity	0.7699	NPC475905
Intermediate Similarity	0.7699	NPC25385
Intermediate Similarity	0.7699	NPC193640
Intermediate Similarity	0.7692	NPC153308
Intermediate Similarity	0.7692	NPC67377
Intermediate Similarity	0.7667	NPC472697
Intermediate Similarity	0.7667	NPC472698
Intermediate Similarity	0.7664	NPC289883
Intermediate Similarity	0.7661	NPC478108
Intermediate Similarity	0.7642	NPC187725
Intermediate Similarity	0.7642	NPC141607
Intermediate Similarity	0.7632	NPC203732
Intermediate Similarity	0.7627	NPC228936
Intermediate Similarity	0.7615	NPC226041
Intermediate Similarity	0.7615	NPC156021
Intermediate Similarity	0.7615	NPC289201
Intermediate Similarity	0.7596	NPC69057
Intermediate Similarity	0.7565	NPC318327
Intermediate Similarity	0.7563	NPC135730
Intermediate Similarity	0.7563	NPC260886
Intermediate Similarity	0.7542	NPC241851
Intermediate Similarity	0.7541	NPC232958
Intermediate Similarity	0.7524	NPC477693
Intermediate Similarity	0.7524	NPC477704
Intermediate Similarity	0.7522	NPC472222
Intermediate Similarity	0.7522	NPC249067
Intermediate Similarity	0.7522	NPC472221
Intermediate Similarity	0.75	NPC158157
Intermediate Similarity	0.75	NPC164526
Intermediate Similarity	0.75	NPC304873
Intermediate Similarity	0.75	NPC25458
Intermediate Similarity	0.7481	NPC474659
Intermediate Similarity	0.7481	NPC23894
Intermediate Similarity	0.748	NPC144547
Intermediate Similarity	0.7479	NPC476357
Intermediate Similarity	0.7479	NPC470764
Intermediate Similarity	0.7477	NPC103346
Intermediate Similarity	0.7477	NPC220596
Intermediate Similarity	0.7477	NPC221825
Intermediate Similarity	0.7477	NPC54647
Intermediate Similarity	0.7459	NPC472708
Intermediate Similarity	0.7458	NPC13784
Intermediate Similarity	0.7456	NPC474307
Intermediate Similarity	0.7455	NPC324602
Intermediate Similarity	0.7455	NPC240042
Intermediate Similarity	0.7453	NPC418308
Intermediate Similarity	0.744	NPC228739
Intermediate Similarity	0.7438	NPC268930
Intermediate Similarity	0.7436	NPC137315
Intermediate Similarity	0.7436	NPC95126
Intermediate Similarity	0.7436	NPC475002
Intermediate Similarity	0.7431	NPC206764
Intermediate Similarity	0.7431	NPC472880
Intermediate Similarity	0.7419	NPC369
Intermediate Similarity	0.7419	NPC293831
Intermediate Similarity	0.7417	NPC62138
Intermediate Similarity	0.7414	NPC192577
Intermediate Similarity	0.7411	NPC264728
Intermediate Similarity	0.7411	NPC112552
Intermediate Similarity	0.7411	NPC469481
Intermediate Similarity	0.7405	NPC310662
Intermediate Similarity	0.7404	NPC252067
Intermediate Similarity	0.7402	NPC171007
Intermediate Similarity	0.7402	NPC190849
Intermediate Similarity	0.7402	NPC474106
Intermediate Similarity	0.7398	NPC77000
Intermediate Similarity	0.7398	NPC289432
Intermediate Similarity	0.7398	NPC988
Intermediate Similarity	0.7398	NPC238861
Intermediate Similarity	0.7398	NPC470585
Intermediate Similarity	0.7395	NPC294458
Intermediate Similarity	0.7391	NPC85560
Intermediate Similarity	0.7391	NPC244933
Intermediate Similarity	0.7388	NPC474250
Intermediate Similarity	0.7383	NPC19256
Intermediate Similarity	0.7383	NPC70940
Intermediate Similarity	0.7383	NPC86670
Intermediate Similarity	0.7383	NPC274455
Intermediate Similarity	0.7381	NPC295664
Intermediate Similarity	0.7379	NPC215008

Drug Structure

NPD4141 OpenBabel08211704332D 26 27 0 0 1 0 0 0 0 0999 V2000 -1.7321 3.0000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.8660 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 1.7321 -1.0000 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 -0.0000 2.0000 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 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 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 2.5981 -2.5000 0.0000 C 0 0 3 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 0.0000 -0.0000 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 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000332
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10359290
ChEBI
CAS Number

Drug Properties

Molecular Weight	330.18
ALogP	0.357
MLogP	3.22
XLogP	3.837
HDA	4
HBD	2
Rotatable Bonds	12
TPSA	74.6
RO5 Violation	0