NPASS drugs

Drug Information

Drug ID:	NPD4589
Drug Name:
Molecular Formula:	C21H26Cl2O
Canonical SMILES:	Clc1ccc(c(c1)Cl)Cc1cc(ccc1O)C(CC(C)(C)C)(C)C
Standard InCHI:	InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3
Standard InCHIKey:	HQVZOORKDNCGCK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4589

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	310
0.1-0.2	1552
0.2-0.3	3621
0.3-0.4	9426
0.4-0.5	5234
0.5-0.6	8264
0.6-0.7	2163
0.7-0.8	306
0.8-0.85	14
0.85-0.9	0
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
Intermediate Similarity	0.839	NPC91452
Intermediate Similarity	0.8304	NPC225506
Intermediate Similarity	0.825	NPC244403
Intermediate Similarity	0.8226	NPC42644
Intermediate Similarity	0.8214	NPC252821
Intermediate Similarity	0.8214	NPC122005
Intermediate Similarity	0.8174	NPC138942
Intermediate Similarity	0.8158	NPC168829
Intermediate Similarity	0.8125	NPC225464
Intermediate Similarity	0.8103	NPC271274
Intermediate Similarity	0.8087	NPC288411
Intermediate Similarity	0.8053	NPC92730
Intermediate Similarity	0.8017	NPC99557
Intermediate Similarity	0.8017	NPC219286
Intermediate Similarity	0.7983	NPC13482
Intermediate Similarity	0.7966	NPC146096
Intermediate Similarity	0.7965	NPC77492
Intermediate Similarity	0.7946	NPC144682
Intermediate Similarity	0.7883	NPC131379
Intermediate Similarity	0.7869	NPC195922
Intermediate Similarity	0.7857	NPC316301
Intermediate Similarity	0.7857	NPC289769
Intermediate Similarity	0.7857	NPC152415
Intermediate Similarity	0.7857	NPC27323
Intermediate Similarity	0.7851	NPC250323
Intermediate Similarity	0.7851	NPC228425
Intermediate Similarity	0.7833	NPC141782
Intermediate Similarity	0.7833	NPC296683
Intermediate Similarity	0.7815	NPC262365
Intermediate Similarity	0.7788	NPC8392
Intermediate Similarity	0.7788	NPC26244
Intermediate Similarity	0.7769	NPC95716
Intermediate Similarity	0.7769	NPC176279
Intermediate Similarity	0.7769	NPC260323
Intermediate Similarity	0.7769	NPC8058
Intermediate Similarity	0.7759	NPC51015
Intermediate Similarity	0.775	NPC58865
Intermediate Similarity	0.7731	NPC151477
Intermediate Similarity	0.7719	NPC132271
Intermediate Similarity	0.7719	NPC292730
Intermediate Similarity	0.7719	NPC216520
Intermediate Similarity	0.7719	NPC473388
Intermediate Similarity	0.7719	NPC82664
Intermediate Similarity	0.7705	NPC46940
Intermediate Similarity	0.7699	NPC151715
Intermediate Similarity	0.7699	NPC128062
Intermediate Similarity	0.7687	NPC139335
Intermediate Similarity	0.7686	NPC44732
Intermediate Similarity	0.7679	NPC306074
Intermediate Similarity	0.7679	NPC204210
Intermediate Similarity	0.7679	NPC155908
Intermediate Similarity	0.7672	NPC211885
Intermediate Similarity	0.7667	NPC63698
Intermediate Similarity	0.7667	NPC61885
Intermediate Similarity	0.7647	NPC54765
Intermediate Similarity	0.7642	NPC715
Intermediate Similarity	0.7642	NPC141003
Intermediate Similarity	0.7642	NPC35344
Intermediate Similarity	0.7632	NPC222146
Intermediate Similarity	0.7623	NPC476632
Intermediate Similarity	0.7623	NPC165770
Intermediate Similarity	0.7623	NPC225679
Intermediate Similarity	0.7623	NPC4493
Intermediate Similarity	0.7623	NPC308689
Intermediate Similarity	0.7611	NPC271440
Intermediate Similarity	0.7607	NPC252105
Intermediate Similarity	0.7594	NPC246991
Intermediate Similarity	0.7586	NPC128723
Intermediate Similarity	0.7586	NPC33675
Intermediate Similarity	0.7586	NPC299762
Intermediate Similarity	0.7583	NPC320439
Intermediate Similarity	0.7581	NPC268160
Intermediate Similarity	0.7581	NPC12656
Intermediate Similarity	0.7581	NPC107240
Intermediate Similarity	0.7563	NPC117115
Intermediate Similarity	0.7561	NPC228988
Intermediate Similarity	0.7561	NPC43525
Intermediate Similarity	0.7561	NPC286222
Intermediate Similarity	0.7544	NPC76938
Intermediate Similarity	0.7542	NPC269212
Intermediate Similarity	0.754	NPC477136
Intermediate Similarity	0.7522	NPC45040
Intermediate Similarity	0.7522	NPC304541
Intermediate Similarity	0.7521	NPC95344
Intermediate Similarity	0.7521	NPC11554
Intermediate Similarity	0.7521	NPC470039
Intermediate Similarity	0.752	NPC192948
Intermediate Similarity	0.752	NPC147179
Intermediate Similarity	0.752	NPC35797
Intermediate Similarity	0.75	NPC123273
Intermediate Similarity	0.75	NPC98772
Intermediate Similarity	0.75	NPC475245
Intermediate Similarity	0.75	NPC177420
Intermediate Similarity	0.75	NPC242240
Intermediate Similarity	0.75	NPC280347
Intermediate Similarity	0.75	NPC21594
Intermediate Similarity	0.75	NPC70436
Intermediate Similarity	0.75	NPC318325
Intermediate Similarity	0.75	NPC117846
Intermediate Similarity	0.748	NPC470770
Intermediate Similarity	0.748	NPC266937
Intermediate Similarity	0.748	NPC322753
Intermediate Similarity	0.748	NPC77772
Intermediate Similarity	0.748	NPC151537
Intermediate Similarity	0.7479	NPC238696
Intermediate Similarity	0.7478	NPC274678
Intermediate Similarity	0.7478	NPC32714
Intermediate Similarity	0.746	NPC38893
Intermediate Similarity	0.746	NPC308311
Intermediate Similarity	0.746	NPC477137
Intermediate Similarity	0.746	NPC308828
Intermediate Similarity	0.746	NPC471668
Intermediate Similarity	0.746	NPC219112
Intermediate Similarity	0.7459	NPC314187
Intermediate Similarity	0.7456	NPC55903
Intermediate Similarity	0.744	NPC473137
Intermediate Similarity	0.7436	NPC132078
Intermediate Similarity	0.7436	NPC216468
Intermediate Similarity	0.7436	NPC78119
Intermediate Similarity	0.7436	NPC51333
Intermediate Similarity	0.7434	NPC55561
Intermediate Similarity	0.7419	NPC177962
Intermediate Similarity	0.7419	NPC62867
Intermediate Similarity	0.7417	NPC47284
Intermediate Similarity	0.7417	NPC474839
Intermediate Similarity	0.7411	NPC25493
Intermediate Similarity	0.7411	NPC113460
Intermediate Similarity	0.7402	NPC16030
Intermediate Similarity	0.7402	NPC304510
Intermediate Similarity	0.7402	NPC172219
Intermediate Similarity	0.7395	NPC108497
Intermediate Similarity	0.7373	NPC213730
Intermediate Similarity	0.7368	NPC270547
Intermediate Similarity	0.736	NPC322239
Intermediate Similarity	0.7355	NPC53740
Intermediate Similarity	0.7355	NPC248904
Intermediate Similarity	0.7355	NPC477814
Intermediate Similarity	0.7355	NPC155072
Intermediate Similarity	0.735	NPC156313
Intermediate Similarity	0.735	NPC6597
Intermediate Similarity	0.735	NPC32674
Intermediate Similarity	0.735	NPC79241
Intermediate Similarity	0.7345	NPC258219
Intermediate Similarity	0.7344	NPC471671
Intermediate Similarity	0.7344	NPC469609
Intermediate Similarity	0.7333	NPC119860
Intermediate Similarity	0.7328	NPC176208
Intermediate Similarity	0.7323	NPC469663
Intermediate Similarity	0.7323	NPC137496
Intermediate Similarity	0.7323	NPC154511
Intermediate Similarity	0.7323	NPC247858
Intermediate Similarity	0.7323	NPC257540
Intermediate Similarity	0.7323	NPC474387
Intermediate Similarity	0.7323	NPC92
Intermediate Similarity	0.7323	NPC141001
Intermediate Similarity	0.7323	NPC474358
Intermediate Similarity	0.7321	NPC307235
Intermediate Similarity	0.7321	NPC23167
Intermediate Similarity	0.7321	NPC184169
Intermediate Similarity	0.7321	NPC407
Intermediate Similarity	0.7317	NPC228343
Intermediate Similarity	0.7317	NPC254833
Intermediate Similarity	0.7311	NPC91461
Intermediate Similarity	0.7311	NPC7686
Intermediate Similarity	0.7311	NPC12221
Intermediate Similarity	0.7311	NPC40258
Intermediate Similarity	0.7308	NPC241001
Intermediate Similarity	0.7308	NPC259703
Intermediate Similarity	0.7308	NPC32322
Intermediate Similarity	0.7308	NPC164852
Intermediate Similarity	0.7304	NPC210497
Intermediate Similarity	0.7304	NPC162314
Intermediate Similarity	0.7304	NPC3358
Intermediate Similarity	0.7304	NPC306884
Intermediate Similarity	0.7304	NPC147284
Intermediate Similarity	0.7304	NPC94139
Intermediate Similarity	0.7295	NPC228737
Intermediate Similarity	0.7287	NPC469644
Intermediate Similarity	0.7287	NPC93071
Intermediate Similarity	0.7287	NPC151197
Intermediate Similarity	0.7287	NPC126002
Intermediate Similarity	0.7281	NPC192
Intermediate Similarity	0.728	NPC166995
Intermediate Similarity	0.7273	NPC303141
Intermediate Similarity	0.7273	NPC154899
Intermediate Similarity	0.7273	NPC53567
Intermediate Similarity	0.7273	NPC233396
Intermediate Similarity	0.7273	NPC243677
Intermediate Similarity	0.7266	NPC299180
Intermediate Similarity	0.7265	NPC259512
Intermediate Similarity	0.7265	NPC312132
Intermediate Similarity	0.7258	NPC132720
Intermediate Similarity	0.7244	NPC469719
Intermediate Similarity	0.7241	NPC245187
Intermediate Similarity	0.7236	NPC201959
Intermediate Similarity	0.7232	NPC197783
Intermediate Similarity	0.7232	NPC155393
Intermediate Similarity	0.7231	NPC260832
Intermediate Similarity	0.7231	NPC135467
Intermediate Similarity	0.7227	NPC72729

Drug Structure

NPD4589 OpenBabel08211705262D 25 26 0 0 0 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 2.2321 3.8660 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 3.0981 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 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 1.7321 -0.0000 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 -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 0.8660 1.5000 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 -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 1.7321 1.0000 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 -2.5981 1.5000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 19 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004470
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.14
ALogP	4.4111
MLogP	3.44
XLogP	8.816
HDA	0
HBD	1
Rotatable Bonds	13
TPSA	20.23
RO5 Violation	1