NPASS drugs

Drug Information

Drug ID:	NPD3573
Drug Name:	Testolactone
Molecular Formula:	C19H24O3
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C
Standard InCHI:	InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
Standard InCHIKey:	BPEWUONYVDABNZ-DZBHQSCQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3573

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	149
0.1-0.2	945
0.2-0.3	3081
0.3-0.4	7378
0.4-0.5	9310
0.5-0.6	4837
0.6-0.7	3780
0.7-0.8	1356
0.8-0.85	46
0.85-0.9	6
0.9-0.95	1
0.95-1	1

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	NPC30421
High Similarity	0.9	NPC473456
High Similarity	0.875	NPC328141
High Similarity	0.869	NPC476935
High Similarity	0.8652	NPC218301
High Similarity	0.8571	NPC274417
High Similarity	0.8556	NPC79117
High Similarity	0.8537	NPC472300
Intermediate Similarity	0.8462	NPC269729
Intermediate Similarity	0.8452	NPC476809
Intermediate Similarity	0.8387	NPC170131
Intermediate Similarity	0.8387	NPC38530
Intermediate Similarity	0.8387	NPC84335
Intermediate Similarity	0.8333	NPC223093
Intermediate Similarity	0.8333	NPC179208
Intermediate Similarity	0.8315	NPC48107
Intermediate Similarity	0.828	NPC111684
Intermediate Similarity	0.828	NPC58052
Intermediate Similarity	0.8256	NPC302661
Intermediate Similarity	0.8256	NPC238991
Intermediate Similarity	0.8235	NPC469637
Intermediate Similarity	0.8211	NPC475202
Intermediate Similarity	0.8211	NPC475385
Intermediate Similarity	0.8211	NPC475392
Intermediate Similarity	0.8202	NPC476932
Intermediate Similarity	0.8202	NPC471728
Intermediate Similarity	0.8191	NPC292133
Intermediate Similarity	0.8191	NPC226986
Intermediate Similarity	0.8182	NPC474537
Intermediate Similarity	0.814	NPC473217
Intermediate Similarity	0.814	NPC278459
Intermediate Similarity	0.814	NPC471898
Intermediate Similarity	0.8132	NPC475965
Intermediate Similarity	0.8132	NPC474842
Intermediate Similarity	0.8132	NPC152467
Intermediate Similarity	0.8095	NPC165711
Intermediate Similarity	0.809	NPC10005
Intermediate Similarity	0.809	NPC329943
Intermediate Similarity	0.809	NPC9892
Intermediate Similarity	0.809	NPC91525
Intermediate Similarity	0.8068	NPC251170
Intermediate Similarity	0.8065	NPC74751
Intermediate Similarity	0.8046	NPC100297
Intermediate Similarity	0.8023	NPC267517
Intermediate Similarity	0.8022	NPC469546
Intermediate Similarity	0.8022	NPC173042
Intermediate Similarity	0.8022	NPC73995
Intermediate Similarity	0.8021	NPC104861
Intermediate Similarity	0.8021	NPC472972
Intermediate Similarity	0.8	NPC231599
Intermediate Similarity	0.8	NPC46912
Intermediate Similarity	0.8	NPC471792
Intermediate Similarity	0.8	NPC181327
Intermediate Similarity	0.8	NPC162107
Intermediate Similarity	0.7979	NPC139570
Intermediate Similarity	0.7978	NPC29447
Intermediate Similarity	0.7978	NPC2709
Intermediate Similarity	0.7978	NPC323765
Intermediate Similarity	0.7959	NPC95585
Intermediate Similarity	0.7959	NPC282233
Intermediate Similarity	0.7959	NPC275583
Intermediate Similarity	0.7957	NPC214756
Intermediate Similarity	0.7957	NPC272075
Intermediate Similarity	0.7957	NPC131840
Intermediate Similarity	0.7957	NPC295643
Intermediate Similarity	0.7955	NPC102197
Intermediate Similarity	0.7952	NPC166797
Intermediate Similarity	0.7941	NPC470960
Intermediate Similarity	0.7935	NPC76286
Intermediate Similarity	0.7931	NPC474955
Intermediate Similarity	0.7931	NPC475665
Intermediate Similarity	0.7921	NPC41405
Intermediate Similarity	0.7917	NPC114274
Intermediate Similarity	0.7917	NPC478056
Intermediate Similarity	0.7912	NPC158778
Intermediate Similarity	0.7912	NPC474845
Intermediate Similarity	0.7912	NPC224145
Intermediate Similarity	0.7912	NPC215831
Intermediate Similarity	0.7907	NPC231431
Intermediate Similarity	0.79	NPC44063
Intermediate Similarity	0.7895	NPC471775
Intermediate Similarity	0.7889	NPC73038
Intermediate Similarity	0.7889	NPC195640
Intermediate Similarity	0.7889	NPC325594
Intermediate Similarity	0.7879	NPC189616
Intermediate Similarity	0.7872	NPC471207
Intermediate Similarity	0.7872	NPC471040
Intermediate Similarity	0.7872	NPC38830
Intermediate Similarity	0.7865	NPC312660
Intermediate Similarity	0.7865	NPC96095
Intermediate Similarity	0.7865	NPC156981
Intermediate Similarity	0.7857	NPC279666
Intermediate Similarity	0.7857	NPC192540
Intermediate Similarity	0.7849	NPC233455
Intermediate Similarity	0.7849	NPC145067
Intermediate Similarity	0.7849	NPC472975
Intermediate Similarity	0.7849	NPC65120
Intermediate Similarity	0.7849	NPC4036
Intermediate Similarity	0.7849	NPC476934
Intermediate Similarity	0.7849	NPC158030
Intermediate Similarity	0.7841	NPC470813
Intermediate Similarity	0.7841	NPC476458
Intermediate Similarity	0.7841	NPC163236
Intermediate Similarity	0.7841	NPC258153
Intermediate Similarity	0.7826	NPC118011
Intermediate Similarity	0.7826	NPC475049
Intermediate Similarity	0.7826	NPC472973
Intermediate Similarity	0.7826	NPC262043
Intermediate Similarity	0.7826	NPC36668
Intermediate Similarity	0.7826	NPC50070
Intermediate Similarity	0.7826	NPC305039
Intermediate Similarity	0.7816	NPC26139
Intermediate Similarity	0.7816	NPC37038
Intermediate Similarity	0.7816	NPC474956
Intermediate Similarity	0.7812	NPC26413
Intermediate Similarity	0.7812	NPC23680
Intermediate Similarity	0.7802	NPC477228
Intermediate Similarity	0.7802	NPC476409
Intermediate Similarity	0.7791	NPC74410
Intermediate Similarity	0.7789	NPC147232
Intermediate Similarity	0.7789	NPC127197
Intermediate Similarity	0.7778	NPC254202
Intermediate Similarity	0.7778	NPC478057
Intermediate Similarity	0.7778	NPC133652
Intermediate Similarity	0.7778	NPC478245
Intermediate Similarity	0.7778	NPC474680
Intermediate Similarity	0.7778	NPC470954
Intermediate Similarity	0.7778	NPC264048
Intermediate Similarity	0.7778	NPC189311
Intermediate Similarity	0.7766	NPC476416
Intermediate Similarity	0.7766	NPC474185
Intermediate Similarity	0.7765	NPC76966
Intermediate Similarity	0.7765	NPC180886
Intermediate Similarity	0.7765	NPC198473
Intermediate Similarity	0.7765	NPC69143
Intermediate Similarity	0.7765	NPC186554
Intermediate Similarity	0.7765	NPC40353
Intermediate Similarity	0.7755	NPC81530
Intermediate Similarity	0.7755	NPC310981
Intermediate Similarity	0.7753	NPC105803
Intermediate Similarity	0.7753	NPC64600
Intermediate Similarity	0.7745	NPC474242
Intermediate Similarity	0.7745	NPC2766
Intermediate Similarity	0.7742	NPC476369
Intermediate Similarity	0.7742	NPC120840
Intermediate Similarity	0.7742	NPC8062
Intermediate Similarity	0.7742	NPC476437
Intermediate Similarity	0.7742	NPC474728
Intermediate Similarity	0.7742	NPC113989
Intermediate Similarity	0.7738	NPC103958
Intermediate Similarity	0.7738	NPC183503
Intermediate Similarity	0.7738	NPC161923
Intermediate Similarity	0.7738	NPC476046
Intermediate Similarity	0.7738	NPC251970
Intermediate Similarity	0.7738	NPC283908
Intermediate Similarity	0.7738	NPC241854
Intermediate Similarity	0.7732	NPC471966
Intermediate Similarity	0.7732	NPC176845
Intermediate Similarity	0.7732	NPC471582
Intermediate Similarity	0.7727	NPC162632
Intermediate Similarity	0.7727	NPC476101
Intermediate Similarity	0.7727	NPC48673
Intermediate Similarity	0.7727	NPC267691
Intermediate Similarity	0.7727	NPC263272
Intermediate Similarity	0.7727	NPC142244
Intermediate Similarity	0.7727	NPC20096
Intermediate Similarity	0.7727	NPC274050
Intermediate Similarity	0.7717	NPC474925
Intermediate Similarity	0.7717	NPC328539
Intermediate Similarity	0.7717	NPC475101
Intermediate Similarity	0.7717	NPC476427
Intermediate Similarity	0.7717	NPC40552
Intermediate Similarity	0.7717	NPC246708
Intermediate Similarity	0.7717	NPC124927
Intermediate Similarity	0.7708	NPC471039
Intermediate Similarity	0.7708	NPC122324
Intermediate Similarity	0.7708	NPC98874
Intermediate Similarity	0.7708	NPC106425
Intermediate Similarity	0.7708	NPC29952
Intermediate Similarity	0.7708	NPC151725
Intermediate Similarity	0.7701	NPC476177
Intermediate Similarity	0.7701	NPC170394
Intermediate Similarity	0.7692	NPC470345
Intermediate Similarity	0.7692	NPC264127
Intermediate Similarity	0.7692	NPC220478
Intermediate Similarity	0.7692	NPC471042
Intermediate Similarity	0.7684	NPC473435
Intermediate Similarity	0.7684	NPC471078
Intermediate Similarity	0.7684	NPC474529
Intermediate Similarity	0.7684	NPC473280
Intermediate Similarity	0.7684	NPC476415
Intermediate Similarity	0.7684	NPC473431
Intermediate Similarity	0.7684	NPC470697
Intermediate Similarity	0.7684	NPC474963
Intermediate Similarity	0.7677	NPC136289
Intermediate Similarity	0.7674	NPC266193
Intermediate Similarity	0.7674	NPC97377
Intermediate Similarity	0.7674	NPC471897
Intermediate Similarity	0.7674	NPC107039
Intermediate Similarity	0.7674	NPC471899

Drug Structure

NPD3573 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 3.7229 -1.0341 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 2.5981 -3.5000 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 0.0000 -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 5.1962 -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 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 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 5.1962 -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 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 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 3.4641 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 6 0 0 0 16 19 1 6 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000624
DrugBank	DB00894
ChEMBL	CHEMBL1571
IUPHAR/BPS	7303
PharmaGKB	PA164743056
KEGG Drug	D00153
PubChem CID	13769
ChEBI	9460
CAS Number	968-93-4

Drug Properties

Molecular Weight	300.17
ALogP	1.0716
MLogP	3.22
XLogP	3.683
HDA	3
HBD	0
Rotatable Bonds	2
TPSA	43.37
RO5 Violation	0