NPASS drugs

Drug Information

Drug ID:	NPD925
Drug Name:	Milrinone Lactate
Molecular Formula:	C12H9N3O.C3H6O3
Canonical SMILES:	OC(=O)C(O)C.N#Cc1cc(c2ccncc2)c(nc1O)C
Standard InCHI:	InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)
Standard InCHIKey:	VWUPWEAFIOQCGF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD925

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	363
0.1-0.2	3182
0.2-0.3	9545
0.3-0.4	10532
0.4-0.5	4471
0.5-0.6	1599
0.6-0.7	969
0.7-0.8	220
0.8-0.85	8
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	0.8688	NPC97367
Intermediate Similarity	0.8182	NPC471178
Intermediate Similarity	0.8171	NPC124542
Intermediate Similarity	0.8171	NPC471177
Intermediate Similarity	0.8171	NPC59779
Intermediate Similarity	0.8034	NPC329541
Intermediate Similarity	0.8025	NPC60553
Intermediate Similarity	0.8012	NPC473057
Intermediate Similarity	0.8	NPC25899
Intermediate Similarity	0.7929	NPC473764
Intermediate Similarity	0.7929	NPC314940
Intermediate Similarity	0.7844	NPC48192
Intermediate Similarity	0.7831	NPC84508
Intermediate Similarity	0.7811	NPC108469
Intermediate Similarity	0.7809	NPC472289
Intermediate Similarity	0.7784	NPC204717
Intermediate Similarity	0.7763	NPC212125
Intermediate Similarity	0.7759	NPC232340
Intermediate Similarity	0.7748	NPC151489
Intermediate Similarity	0.7746	NPC150048
Intermediate Similarity	0.7746	NPC203754
Intermediate Similarity	0.774	NPC314002
Intermediate Similarity	0.7738	NPC47298
Intermediate Similarity	0.7738	NPC315214
Intermediate Similarity	0.7733	NPC471294
Intermediate Similarity	0.7727	NPC220765
Intermediate Similarity	0.7717	NPC476167
Intermediate Similarity	0.7716	NPC161292
Intermediate Similarity	0.7697	NPC171171
Intermediate Similarity	0.7692	NPC159319
Intermediate Similarity	0.7692	NPC32028
Intermediate Similarity	0.7677	NPC256893
Intermediate Similarity	0.7663	NPC192315
Intermediate Similarity	0.7654	NPC46580
Intermediate Similarity	0.7651	NPC63562
Intermediate Similarity	0.763	NPC111624
Intermediate Similarity	0.763	NPC259545
Intermediate Similarity	0.7627	NPC133306
Intermediate Similarity	0.7582	NPC324149
Intermediate Similarity	0.7574	NPC324203
Intermediate Similarity	0.7574	NPC63338
Intermediate Similarity	0.7574	NPC322976
Intermediate Similarity	0.7574	NPC131718
Intermediate Similarity	0.7572	NPC252590
Intermediate Similarity	0.7562	NPC280853
Intermediate Similarity	0.756	NPC129721
Intermediate Similarity	0.756	NPC132680
Intermediate Similarity	0.756	NPC269919
Intermediate Similarity	0.7532	NPC306397
Intermediate Similarity	0.753	NPC153769
Intermediate Similarity	0.7516	NPC245657
Intermediate Similarity	0.7516	NPC285016
Intermediate Similarity	0.7513	NPC475070
Intermediate Similarity	0.75	NPC211813
Intermediate Similarity	0.75	NPC471596
Intermediate Similarity	0.75	NPC184964
Intermediate Similarity	0.7486	NPC284559
Intermediate Similarity	0.7486	NPC99666
Intermediate Similarity	0.746	NPC53144
Intermediate Similarity	0.7452	NPC324611
Intermediate Similarity	0.7433	NPC287437
Intermediate Similarity	0.743	NPC48938
Intermediate Similarity	0.7427	NPC177404
Intermediate Similarity	0.7419	NPC165370
Intermediate Similarity	0.7419	NPC471311
Intermediate Similarity	0.7419	NPC471313
Intermediate Similarity	0.7419	NPC224928
Intermediate Similarity	0.7414	NPC164664
Intermediate Similarity	0.7414	NPC126481
Intermediate Similarity	0.7401	NPC96890
Intermediate Similarity	0.7396	NPC477111
Intermediate Similarity	0.7384	NPC263439
Intermediate Similarity	0.7384	NPC211187
Intermediate Similarity	0.7384	NPC102423
Intermediate Similarity	0.7382	NPC477113
Intermediate Similarity	0.7382	NPC476121
Intermediate Similarity	0.7382	NPC476124
Intermediate Similarity	0.7378	NPC471598
Intermediate Similarity	0.7375	NPC29702
Intermediate Similarity	0.7375	NPC328029
Intermediate Similarity	0.7371	NPC158129
Intermediate Similarity	0.7368	NPC200836
Intermediate Similarity	0.7366	NPC242209
Intermediate Similarity	0.736	NPC72980
Intermediate Similarity	0.733	NPC47059
Intermediate Similarity	0.733	NPC165349
Intermediate Similarity	0.733	NPC274291
Intermediate Similarity	0.733	NPC329708
Intermediate Similarity	0.733	NPC264166
Intermediate Similarity	0.733	NPC118832
Intermediate Similarity	0.7326	NPC77555
Intermediate Similarity	0.7322	NPC32771
Intermediate Similarity	0.7314	NPC256828
Intermediate Similarity	0.7299	NPC41717
Intermediate Similarity	0.7297	NPC133140
Intermediate Similarity	0.7297	NPC195268
Intermediate Similarity	0.7289	NPC220523
Intermediate Similarity	0.7286	NPC193267
Intermediate Similarity	0.7286	NPC213530
Intermediate Similarity	0.7278	NPC161887
Intermediate Similarity	0.7278	NPC219963
Intermediate Similarity	0.7278	NPC266551
Intermediate Similarity	0.7273	NPC14651
Intermediate Similarity	0.7273	NPC304926
Intermediate Similarity	0.7273	NPC13880
Intermediate Similarity	0.7273	NPC476041
Intermediate Similarity	0.7273	NPC121658
Intermediate Similarity	0.7263	NPC164340
Intermediate Similarity	0.7259	NPC237740
Intermediate Similarity	0.7257	NPC44161
Intermediate Similarity	0.7247	NPC288943
Intermediate Similarity	0.7245	NPC202605
Intermediate Similarity	0.7245	NPC112206
Intermediate Similarity	0.724	NPC470500
Intermediate Similarity	0.7234	NPC156704
Intermediate Similarity	0.7232	NPC313791
Intermediate Similarity	0.7231	NPC5145
Intermediate Similarity	0.7231	NPC85273
Intermediate Similarity	0.7225	NPC282231
Intermediate Similarity	0.7216	NPC476518
Intermediate Similarity	0.7211	NPC176538
Intermediate Similarity	0.7209	NPC230869
Intermediate Similarity	0.7207	NPC283152
Intermediate Similarity	0.7202	NPC470164
Intermediate Similarity	0.7202	NPC323345
Intermediate Similarity	0.72	NPC98187
Intermediate Similarity	0.7198	NPC207851
Intermediate Similarity	0.7193	NPC141353
Intermediate Similarity	0.7191	NPC303225
Intermediate Similarity	0.7189	NPC3715
Intermediate Similarity	0.7181	NPC251090
Intermediate Similarity	0.7178	NPC471594
Intermediate Similarity	0.7176	NPC469763
Intermediate Similarity	0.7176	NPC469786
Intermediate Similarity	0.7176	NPC73952
Intermediate Similarity	0.7176	NPC25008
Intermediate Similarity	0.7176	NPC469760
Intermediate Similarity	0.7176	NPC259644
Intermediate Similarity	0.7176	NPC469765
Intermediate Similarity	0.7173	NPC232727
Intermediate Similarity	0.7171	NPC91958
Intermediate Similarity	0.7169	NPC471323
Intermediate Similarity	0.7168	NPC279918
Intermediate Similarity	0.7166	NPC307963
Intermediate Similarity	0.7159	NPC278874
Intermediate Similarity	0.7158	NPC476578
Intermediate Similarity	0.7158	NPC476582
Intermediate Similarity	0.7158	NPC4071
Intermediate Similarity	0.7151	NPC134586
Intermediate Similarity	0.7143	NPC90229
Intermediate Similarity	0.7143	NPC11464
Intermediate Similarity	0.7136	NPC477110
Intermediate Similarity	0.7135	NPC80597
Intermediate Similarity	0.7135	NPC75540
Intermediate Similarity	0.7135	NPC212376
Intermediate Similarity	0.7135	NPC224327
Intermediate Similarity	0.7135	NPC44354
Intermediate Similarity	0.7135	NPC183805
Intermediate Similarity	0.7135	NPC70922
Intermediate Similarity	0.7135	NPC296527
Intermediate Similarity	0.7135	NPC211572
Intermediate Similarity	0.7128	NPC146724
Intermediate Similarity	0.7128	NPC18348
Intermediate Similarity	0.7126	NPC159856
Intermediate Similarity	0.7125	NPC174421
Intermediate Similarity	0.712	NPC249040
Intermediate Similarity	0.712	NPC213308
Intermediate Similarity	0.712	NPC315491
Intermediate Similarity	0.712	NPC45459
Intermediate Similarity	0.7117	NPC150259
Intermediate Similarity	0.7111	NPC211997
Intermediate Similarity	0.7105	NPC212213
Intermediate Similarity	0.7104	NPC284678
Intermediate Similarity	0.7102	NPC49954
Intermediate Similarity	0.7102	NPC474561
Intermediate Similarity	0.7098	NPC245816
Intermediate Similarity	0.7098	NPC475774
Intermediate Similarity	0.7098	NPC476138
Intermediate Similarity	0.7097	NPC76748
Intermediate Similarity	0.7091	NPC318935
Intermediate Similarity	0.7089	NPC278451
Intermediate Similarity	0.7079	NPC476688
Intermediate Similarity	0.7079	NPC476686
Intermediate Similarity	0.7079	NPC105758
Intermediate Similarity	0.7076	NPC26872
Intermediate Similarity	0.7074	NPC289786
Intermediate Similarity	0.7074	NPC106937
Intermediate Similarity	0.7072	NPC88363
Intermediate Similarity	0.7063	NPC315320
Intermediate Similarity	0.7062	NPC36229
Intermediate Similarity	0.7062	NPC16452
Intermediate Similarity	0.7062	NPC285558
Intermediate Similarity	0.7062	NPC472259
Intermediate Similarity	0.7062	NPC476581
Intermediate Similarity	0.7059	NPC24678
Intermediate Similarity	0.7059	NPC92111
Intermediate Similarity	0.7059	NPC105818
Intermediate Similarity	0.7056	NPC290689
Intermediate Similarity	0.7056	NPC123976
Intermediate Similarity	0.7056	NPC309845

Drug Structure

NPD925 OpenBabel08201723412D 25 25 0 0 1 0 0 0 0 0999 V2000 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 13 3 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 22 25 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	211.07
ALogP	0.0139
MLogP	2.34
XLogP	1.35
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	69.8
RO5 Violation	0