NPASS drugs

Drug Information

Drug ID:	NPD1727
Drug Name:	Acetohexamide
Molecular Formula:	C15H20N2O4S
Canonical SMILES:	OC(=NC1CCCCC1)NS(=O)(=O)c1ccc(cc1)C(=O)C
Standard InCHI:	InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
Standard InCHIKey:	VGZSUPCWNCWDAN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1727

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	82
0.1-0.2	1098
0.2-0.3	5623
0.3-0.4	12697
0.4-0.5	10094
0.5-0.6	1202
0.6-0.7	88
0.7-0.8	6
0.8-0.85	0
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	0.7946	NPC317400
Intermediate Similarity	0.7803	NPC32858
Intermediate Similarity	0.7803	NPC194857
Intermediate Similarity	0.754	NPC476440
Intermediate Similarity	0.7155	NPC246757
Intermediate Similarity	0.7155	NPC291070
Remote Similarity	0.6992	NPC167336
Remote Similarity	0.6929	NPC181390
Remote Similarity	0.6842	NPC27833
Remote Similarity	0.6617	NPC254088
Remote Similarity	0.6518	NPC300205
Remote Similarity	0.6496	NPC69057
Remote Similarity	0.6467	NPC313850
Remote Similarity	0.6462	NPC319579
Remote Similarity	0.646	NPC164086
Remote Similarity	0.646	NPC71664
Remote Similarity	0.6443	NPC478040
Remote Similarity	0.6435	NPC273758
Remote Similarity	0.6429	NPC164859
Remote Similarity	0.6429	NPC2785
Remote Similarity	0.6429	NPC477937
Remote Similarity	0.6429	NPC202613
Remote Similarity	0.6429	NPC285470
Remote Similarity	0.6429	NPC36342
Remote Similarity	0.6404	NPC273033
Remote Similarity	0.6404	NPC12936
Remote Similarity	0.6391	NPC113099
Remote Similarity	0.6364	NPC474584
Remote Similarity	0.6339	NPC245966
Remote Similarity	0.632	NPC12730
Remote Similarity	0.6316	NPC190567
Remote Similarity	0.6299	NPC471317
Remote Similarity	0.629	NPC240042
Remote Similarity	0.6288	NPC329011
Remote Similarity	0.6286	NPC285394
Remote Similarity	0.6279	NPC45033
Remote Similarity	0.6279	NPC327481
Remote Similarity	0.6261	NPC145053
Remote Similarity	0.623	NPC59677
Remote Similarity	0.6228	NPC151405
Remote Similarity	0.6228	NPC139901
Remote Similarity	0.6224	NPC313722
Remote Similarity	0.6222	NPC197470
Remote Similarity	0.6218	NPC43945
Remote Similarity	0.6214	NPC35996
Remote Similarity	0.6186	NPC123476
Remote Similarity	0.6167	NPC157778
Remote Similarity	0.616	NPC324569
Remote Similarity	0.616	NPC122493
Remote Similarity	0.616	NPC472788
Remote Similarity	0.616	NPC10781
Remote Similarity	0.616	NPC293628
Remote Similarity	0.6154	NPC215008
Remote Similarity	0.6148	NPC284475
Remote Similarity	0.6148	NPC133461
Remote Similarity	0.6129	NPC108339
Remote Similarity	0.6129	NPC256452
Remote Similarity	0.6121	NPC73978
Remote Similarity	0.6107	NPC172170
Remote Similarity	0.6103	NPC188010
Remote Similarity	0.6098	NPC155232
Remote Similarity	0.6098	NPC1682
Remote Similarity	0.6098	NPC188844
Remote Similarity	0.6098	NPC153885
Remote Similarity	0.6093	NPC316202
Remote Similarity	0.608	NPC471320
Remote Similarity	0.608	NPC471319
Remote Similarity	0.6077	NPC473418
Remote Similarity	0.6077	NPC67043
Remote Similarity	0.6069	NPC472245
Remote Similarity	0.6066	NPC173413
Remote Similarity	0.6066	NPC277277
Remote Similarity	0.6066	NPC19256
Remote Similarity	0.6048	NPC71140
Remote Similarity	0.6048	NPC289883
Remote Similarity	0.6048	NPC238219
Remote Similarity	0.6045	NPC275410
Remote Similarity	0.6043	NPC226143
Remote Similarity	0.6042	NPC305717
Remote Similarity	0.6034	NPC95868
Remote Similarity	0.6033	NPC267262
Remote Similarity	0.6032	NPC239185
Remote Similarity	0.6031	NPC473498
Remote Similarity	0.6029	NPC33742
Remote Similarity	0.6014	NPC169328
Remote Similarity	0.6013	NPC314287
Remote Similarity	0.6	NPC161972
Remote Similarity	0.6	NPC150863
Remote Similarity	0.6	NPC329282
Remote Similarity	0.6	NPC307
Remote Similarity	0.6	NPC260233
Remote Similarity	0.6	NPC303045
Remote Similarity	0.6	NPC160339
Remote Similarity	0.6	NPC132636
Remote Similarity	0.5984	NPC49994
Remote Similarity	0.5984	NPC113307
Remote Similarity	0.5984	NPC418308
Remote Similarity	0.5984	NPC322598
Remote Similarity	0.5984	NPC134882
Remote Similarity	0.5982	NPC285679
Remote Similarity	0.5972	NPC119326
Remote Similarity	0.5971	NPC220698
Remote Similarity	0.5971	NPC310467
Remote Similarity	0.5971	NPC314992
Remote Similarity	0.5968	NPC323420
Remote Similarity	0.5965	NPC35599
Remote Similarity	0.5965	NPC302129
Remote Similarity	0.5956	NPC35850
Remote Similarity	0.5956	NPC276949
Remote Similarity	0.5956	NPC476048
Remote Similarity	0.5952	NPC25565
Remote Similarity	0.5952	NPC219573
Remote Similarity	0.5952	NPC185208
Remote Similarity	0.5948	NPC272260
Remote Similarity	0.5942	NPC239357
Remote Similarity	0.5942	NPC2265
Remote Similarity	0.5931	NPC58827
Remote Similarity	0.5931	NPC72473
Remote Similarity	0.5931	NPC307437
Remote Similarity	0.5923	NPC329556
Remote Similarity	0.5923	NPC472691
Remote Similarity	0.5923	NPC471829
Remote Similarity	0.5923	NPC474866
Remote Similarity	0.5923	NPC475939
Remote Similarity	0.5923	NPC247976
Remote Similarity	0.592	NPC34243
Remote Similarity	0.5913	NPC179726
Remote Similarity	0.5913	NPC9796
Remote Similarity	0.5909	NPC100767
Remote Similarity	0.5906	NPC311242
Remote Similarity	0.5906	NPC475439
Remote Similarity	0.5906	NPC473501
Remote Similarity	0.5906	NPC265220
Remote Similarity	0.5904	NPC208280
Remote Similarity	0.5903	NPC47667
Remote Similarity	0.5902	NPC477693
Remote Similarity	0.5902	NPC477704
Remote Similarity	0.5899	NPC470545
Remote Similarity	0.5897	NPC477703
Remote Similarity	0.5897	NPC17408
Remote Similarity	0.5897	NPC285716
Remote Similarity	0.5893	NPC74458
Remote Similarity	0.5891	NPC109514
Remote Similarity	0.5891	NPC476993
Remote Similarity	0.589	NPC116057
Remote Similarity	0.589	NPC472413
Remote Similarity	0.589	NPC111428
Remote Similarity	0.5887	NPC179605
Remote Similarity	0.5887	NPC478016
Remote Similarity	0.5887	NPC478015
Remote Similarity	0.5887	NPC110704
Remote Similarity	0.5887	NPC226438
Remote Similarity	0.5887	NPC478014
Remote Similarity	0.5887	NPC279385
Remote Similarity	0.5882	NPC197581
Remote Similarity	0.5882	NPC39600
Remote Similarity	0.5882	NPC324624
Remote Similarity	0.5878	NPC275467
Remote Similarity	0.5868	NPC203076
Remote Similarity	0.5867	NPC314835
Remote Similarity	0.5862	NPC76455
Remote Similarity	0.5862	NPC137847
Remote Similarity	0.5859	NPC75724
Remote Similarity	0.5857	NPC470546
Remote Similarity	0.585	NPC325651
Remote Similarity	0.585	NPC314431
Remote Similarity	0.585	NPC477432
Remote Similarity	0.585	NPC280807
Remote Similarity	0.5847	NPC100039
Remote Similarity	0.5846	NPC244427
Remote Similarity	0.5846	NPC222390
Remote Similarity	0.5845	NPC103292
Remote Similarity	0.5845	NPC71684
Remote Similarity	0.584	NPC473661
Remote Similarity	0.5827	NPC470544
Remote Similarity	0.5827	NPC315276
Remote Similarity	0.5827	NPC285926
Remote Similarity	0.5827	NPC14672
Remote Similarity	0.582	NPC471638
Remote Similarity	0.582	NPC194326
Remote Similarity	0.5816	NPC177684
Remote Similarity	0.5816	NPC291962
Remote Similarity	0.5811	NPC126458
Remote Similarity	0.5811	NPC316746
Remote Similarity	0.5809	NPC475013
Remote Similarity	0.5809	NPC218855
Remote Similarity	0.5806	NPC172128
Remote Similarity	0.5804	NPC26285
Remote Similarity	0.5804	NPC39818
Remote Similarity	0.5804	NPC27581
Remote Similarity	0.5802	NPC274443
Remote Similarity	0.5797	NPC471318
Remote Similarity	0.5793	NPC4974
Remote Similarity	0.5793	NPC472244
Remote Similarity	0.5793	NPC101719
Remote Similarity	0.5793	NPC470343
Remote Similarity	0.5793	NPC79698
Remote Similarity	0.5789	NPC472699
Remote Similarity	0.5789	NPC472700
Remote Similarity	0.5785	NPC3210

Drug Structure

NPD1727 OpenBabel08211701082D 24 25 0 0 0 0 0 0 0 0999 V2000 4.5000 -0.8660 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 -4.3301 1.5000 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 -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 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 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 1.0000 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 -1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 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 -1.0000 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 0.0000 0.0000 0.0000 S 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 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 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 13 16 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 3 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000922
DrugBank	DB00414
ChEMBL	CHEMBL1589
IUPHAR/BPS	6793
PharmaGKB	PA164777011
KEGG Drug	D00219
PubChem CID	1989
ChEBI	28052
CAS Number	968-81-0

Drug Properties

Molecular Weight	324.11
ALogP	-2.3561
MLogP	2.34
XLogP	2.872
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	104.21
RO5 Violation	0