NPASS drugs

Drug Information

Drug ID:	NPD4233
Drug Name:	Carbetapentane Citrate
Molecular Formula:	C20H31NO3.C6H8O7
Canonical SMILES:	OC(=O)C(CC(=O)O)(CC(=O)O)O.CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC
Standard InCHI:	InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Standard InCHIKey:	AKJDEXBCRLOVTH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4233

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	69
0.1-0.2	517
0.2-0.3	1473
0.3-0.4	4896
0.4-0.5	16693
0.5-0.6	6295
0.6-0.7	900
0.7-0.8	46
0.8-0.85	0
0.85-0.9	1
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	0.8532	NPC158854
Intermediate Similarity	0.7822	NPC294134
Intermediate Similarity	0.7692	NPC9822
Intermediate Similarity	0.7624	NPC288903
Intermediate Similarity	0.7623	NPC213126
Intermediate Similarity	0.7623	NPC317474
Intermediate Similarity	0.7623	NPC291027
Intermediate Similarity	0.7623	NPC169485
Intermediate Similarity	0.7623	NPC84281
Intermediate Similarity	0.7615	NPC322598
Intermediate Similarity	0.7581	NPC474847
Intermediate Similarity	0.7525	NPC323103
Intermediate Similarity	0.7522	NPC476198
Intermediate Similarity	0.748	NPC69496
Intermediate Similarity	0.7451	NPC270507
Intermediate Similarity	0.7442	NPC245836
Intermediate Similarity	0.7442	NPC233910
Intermediate Similarity	0.7381	NPC65310
Intermediate Similarity	0.7353	NPC103387
Intermediate Similarity	0.7333	NPC322387
Intermediate Similarity	0.7327	NPC121800
Intermediate Similarity	0.729	NPC70940
Intermediate Similarity	0.729	NPC86670
Intermediate Similarity	0.729	NPC84288
Intermediate Similarity	0.729	NPC274455
Intermediate Similarity	0.7232	NPC7435
Intermediate Similarity	0.7228	NPC170484
Intermediate Similarity	0.7207	NPC226041
Intermediate Similarity	0.7207	NPC270654
Intermediate Similarity	0.7179	NPC469636
Intermediate Similarity	0.7168	NPC473325
Intermediate Similarity	0.7168	NPC316797
Intermediate Similarity	0.713	NPC19136
Intermediate Similarity	0.7115	NPC44830
Intermediate Similarity	0.7115	NPC285773
Intermediate Similarity	0.7103	NPC329064
Intermediate Similarity	0.708	NPC221825
Intermediate Similarity	0.7064	NPC86987
Intermediate Similarity	0.7063	NPC26285
Intermediate Similarity	0.7043	NPC160382
Intermediate Similarity	0.704	NPC190663
Intermediate Similarity	0.704	NPC80150
Intermediate Similarity	0.7016	NPC310467
Intermediate Similarity	0.7009	NPC329705
Intermediate Similarity	0.7009	NPC142326
Intermediate Similarity	0.7009	NPC94751
Intermediate Similarity	0.7009	NPC474111
Remote Similarity	0.6991	NPC35448
Remote Similarity	0.6991	NPC78701
Remote Similarity	0.6981	NPC475710
Remote Similarity	0.6978	NPC145113
Remote Similarity	0.6977	NPC136453
Remote Similarity	0.6975	NPC174099
Remote Similarity	0.6964	NPC261947
Remote Similarity	0.6949	NPC249811
Remote Similarity	0.6935	NPC169328
Remote Similarity	0.693	NPC12730
Remote Similarity	0.693	NPC146351
Remote Similarity	0.6929	NPC160493
Remote Similarity	0.6923	NPC67043
Remote Similarity	0.6923	NPC89923
Remote Similarity	0.6923	NPC71933
Remote Similarity	0.6923	NPC269457
Remote Similarity	0.6923	NPC105114
Remote Similarity	0.6923	NPC239990
Remote Similarity	0.6923	NPC152850
Remote Similarity	0.6917	NPC313663
Remote Similarity	0.6909	NPC317645
Remote Similarity	0.6903	NPC249912
Remote Similarity	0.6903	NPC276775
Remote Similarity	0.6903	NPC92754
Remote Similarity	0.6897	NPC301943
Remote Similarity	0.6897	NPC474365
Remote Similarity	0.6891	NPC17417
Remote Similarity	0.6891	NPC10251
Remote Similarity	0.6891	NPC83628
Remote Similarity	0.6891	NPC281604
Remote Similarity	0.6891	NPC474364
Remote Similarity	0.6891	NPC265407
Remote Similarity	0.6885	NPC307651
Remote Similarity	0.6881	NPC220893
Remote Similarity	0.6881	NPC231591
Remote Similarity	0.688	NPC237420
Remote Similarity	0.687	NPC264728
Remote Similarity	0.686	NPC270699
Remote Similarity	0.686	NPC82899
Remote Similarity	0.6852	NPC89377
Remote Similarity	0.6842	NPC246913
Remote Similarity	0.6842	NPC225060
Remote Similarity	0.6838	NPC269644
Remote Similarity	0.6833	NPC251854
Remote Similarity	0.6833	NPC214067
Remote Similarity	0.6833	NPC196246
Remote Similarity	0.6833	NPC93084
Remote Similarity	0.6827	NPC127343
Remote Similarity	0.6818	NPC258627
Remote Similarity	0.6812	NPC161069
Remote Similarity	0.6807	NPC56493
Remote Similarity	0.6803	NPC469547
Remote Similarity	0.6803	NPC128368
Remote Similarity	0.6783	NPC476042
Remote Similarity	0.6783	NPC325497
Remote Similarity	0.6777	NPC1082
Remote Similarity	0.6777	NPC305912
Remote Similarity	0.6772	NPC476183
Remote Similarity	0.6769	NPC4974
Remote Similarity	0.6767	NPC157311
Remote Similarity	0.6765	NPC127741
Remote Similarity	0.6754	NPC324569
Remote Similarity	0.6754	NPC122493
Remote Similarity	0.6754	NPC293628
Remote Similarity	0.6754	NPC10781
Remote Similarity	0.6752	NPC89886
Remote Similarity	0.6744	NPC472703
Remote Similarity	0.6742	NPC165726
Remote Similarity	0.6742	NPC213969
Remote Similarity	0.6742	NPC472707
Remote Similarity	0.6726	NPC172925
Remote Similarity	0.6726	NPC130398
Remote Similarity	0.6724	NPC133809
Remote Similarity	0.6724	NPC42211
Remote Similarity	0.6724	NPC128248
Remote Similarity	0.6724	NPC136810
Remote Similarity	0.6724	NPC225079
Remote Similarity	0.6724	NPC70624
Remote Similarity	0.6723	NPC85560
Remote Similarity	0.6723	NPC244933
Remote Similarity	0.6723	NPC119271
Remote Similarity	0.6721	NPC269340
Remote Similarity	0.6719	NPC50872
Remote Similarity	0.6719	NPC476184
Remote Similarity	0.6719	NPC476281
Remote Similarity	0.6716	NPC44805
Remote Similarity	0.6716	NPC8761
Remote Similarity	0.6715	NPC281104
Remote Similarity	0.6714	NPC5620
Remote Similarity	0.6698	NPC230068
Remote Similarity	0.6696	NPC160548
Remote Similarity	0.6696	NPC271475
Remote Similarity	0.6696	NPC175852
Remote Similarity	0.6696	NPC210529
Remote Similarity	0.6696	NPC120393
Remote Similarity	0.6693	NPC204784
Remote Similarity	0.6692	NPC472704
Remote Similarity	0.6667	NPC240108
Remote Similarity	0.6667	NPC95965
Remote Similarity	0.6667	NPC213156
Remote Similarity	0.6667	NPC156648
Remote Similarity	0.6667	NPC112903
Remote Similarity	0.6667	NPC474112
Remote Similarity	0.6667	NPC45794
Remote Similarity	0.6667	NPC469893
Remote Similarity	0.6667	NPC162104
Remote Similarity	0.6667	NPC58616
Remote Similarity	0.6643	NPC475128
Remote Similarity	0.6642	NPC122504
Remote Similarity	0.6642	NPC3450
Remote Similarity	0.6642	NPC475508
Remote Similarity	0.6641	NPC280827
Remote Similarity	0.6641	NPC243059
Remote Similarity	0.6641	NPC473243
Remote Similarity	0.664	NPC197470
Remote Similarity	0.6639	NPC321670
Remote Similarity	0.6639	NPC474157
Remote Similarity	0.6639	NPC471186
Remote Similarity	0.6639	NPC210089
Remote Similarity	0.6638	NPC118343
Remote Similarity	0.6636	NPC325441
Remote Similarity	0.6636	NPC304760
Remote Similarity	0.662	NPC225648
Remote Similarity	0.662	NPC138775
Remote Similarity	0.662	NPC329761
Remote Similarity	0.6619	NPC269398
Remote Similarity	0.6619	NPC263493
Remote Similarity	0.6615	NPC108286
Remote Similarity	0.6615	NPC476278
Remote Similarity	0.6613	NPC276949
Remote Similarity	0.6613	NPC308744
Remote Similarity	0.6613	NPC153053
Remote Similarity	0.6613	NPC35850
Remote Similarity	0.6612	NPC469511
Remote Similarity	0.6612	NPC31274
Remote Similarity	0.661	NPC329556
Remote Similarity	0.661	NPC164859
Remote Similarity	0.6609	NPC469890
Remote Similarity	0.6609	NPC469891
Remote Similarity	0.6609	NPC469892
Remote Similarity	0.6587	NPC212891
Remote Similarity	0.6585	NPC321852
Remote Similarity	0.6585	NPC280789
Remote Similarity	0.6583	NPC37914
Remote Similarity	0.6583	NPC37622
Remote Similarity	0.6583	NPC30594
Remote Similarity	0.6583	NPC274089
Remote Similarity	0.6583	NPC191215
Remote Similarity	0.6577	NPC173443
Remote Similarity	0.6571	NPC197682
Remote Similarity	0.6571	NPC57976
Remote Similarity	0.6565	NPC285394
Remote Similarity	0.6565	NPC476260

Drug Structure

NPD4233 OpenBabel08211704332D 41 41 0 0 0 0 0 0 0 0999 V2000 2.1654 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9945 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1617 -7.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9945 -5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 -5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 -4.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1617 -5.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -5.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 -3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -4.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -4.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -1.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -4.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 -2.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -3.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1284 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4945 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1284 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4945 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9945 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2624 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9945 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9945 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9945 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7265 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4945 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5925 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4945 -1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	333.23
ALogP	-0.3012
MLogP	3.22
XLogP	5.202
HDA	4
HBD	0
Rotatable Bonds	13
TPSA	38.77
RO5 Violation	2