NPASS drugs

Drug Information

Drug ID:	NPD4268
Drug Name:	Dinoprost Tromethamine
Molecular Formula:	C20H34O5.C4H11NO3
Canonical SMILES:	OCC(CO)(CO)N.CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O
Standard InCHI:	InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1
Standard InCHIKey:	IYGXEHDCSOYNKY-RZHHZEQLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4268

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	86
0.1-0.2	654
0.2-0.3	3415
0.3-0.4	10507
0.4-0.5	6925
0.5-0.6	5620
0.6-0.7	3457
0.7-0.8	213
0.8-0.85	1
0.85-0.9	6
0.9-0.95	0
0.95-1	6

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	NPC39547
High Similarity	1.0	NPC27949
High Similarity	1.0	NPC260814
High Similarity	1.0	NPC323249
High Similarity	0.96	NPC316844
High Similarity	0.96	NPC88735
High Similarity	0.8889	NPC316629
High Similarity	0.8831	NPC201225
High Similarity	0.8734	NPC7414
High Similarity	0.8718	NPC115418
High Similarity	0.8684	NPC279537
High Similarity	0.8608	NPC47031
Intermediate Similarity	0.8	NPC192006
Intermediate Similarity	0.7927	NPC191711
Intermediate Similarity	0.7922	NPC319163
Intermediate Similarity	0.7922	NPC67076
Intermediate Similarity	0.7901	NPC226226
Intermediate Similarity	0.7901	NPC164308
Intermediate Similarity	0.7901	NPC55304
Intermediate Similarity	0.7763	NPC224532
Intermediate Similarity	0.7654	NPC281296
Intermediate Similarity	0.7654	NPC476439
Intermediate Similarity	0.7632	NPC26500
Intermediate Similarity	0.7632	NPC99619
Intermediate Similarity	0.7619	NPC474252
Intermediate Similarity	0.7582	NPC54905
Intermediate Similarity	0.7582	NPC314009
Intermediate Similarity	0.7564	NPC4299
Intermediate Similarity	0.7564	NPC318766
Intermediate Similarity	0.7561	NPC121200
Intermediate Similarity	0.75	NPC470241
Intermediate Similarity	0.75	NPC52861
Intermediate Similarity	0.7474	NPC118405
Intermediate Similarity	0.7471	NPC477668
Intermediate Similarity	0.7471	NPC184461
Intermediate Similarity	0.747	NPC475210
Intermediate Similarity	0.7444	NPC45269
Intermediate Similarity	0.7442	NPC476804
Intermediate Similarity	0.7439	NPC474278
Intermediate Similarity	0.7436	NPC101622
Intermediate Similarity	0.7436	NPC470436
Intermediate Similarity	0.7432	NPC321838
Intermediate Similarity	0.7419	NPC107243
Intermediate Similarity	0.7419	NPC161493
Intermediate Similarity	0.7416	NPC155479
Intermediate Similarity	0.7416	NPC477215
Intermediate Similarity	0.7416	NPC476388
Intermediate Similarity	0.7412	NPC89555
Intermediate Similarity	0.7407	NPC199445
Intermediate Similarity	0.7407	NPC113639
Intermediate Similarity	0.7391	NPC213698
Intermediate Similarity	0.7391	NPC170120
Intermediate Similarity	0.7386	NPC312215
Intermediate Similarity	0.7386	NPC475405
Intermediate Similarity	0.7375	NPC477085
Intermediate Similarity	0.7375	NPC470435
Intermediate Similarity	0.7368	NPC136164
Intermediate Similarity	0.7368	NPC255863
Intermediate Similarity	0.7368	NPC245947
Intermediate Similarity	0.7356	NPC255307
Intermediate Similarity	0.7349	NPC172066
Intermediate Similarity	0.7349	NPC127526
Intermediate Similarity	0.7333	NPC473448
Intermediate Similarity	0.7333	NPC46281
Intermediate Similarity	0.7333	NPC472466
Intermediate Similarity	0.7326	NPC69469
Intermediate Similarity	0.7326	NPC477667
Intermediate Similarity	0.7326	NPC472473
Intermediate Similarity	0.7326	NPC169575
Intermediate Similarity	0.7326	NPC473390
Intermediate Similarity	0.7326	NPC40746
Intermediate Similarity	0.7326	NPC131669
Intermediate Similarity	0.7317	NPC469514
Intermediate Similarity	0.7312	NPC213078
Intermediate Similarity	0.7308	NPC209327
Intermediate Similarity	0.7308	NPC273508
Intermediate Similarity	0.7303	NPC48866
Intermediate Similarity	0.7303	NPC247406
Intermediate Similarity	0.7303	NPC475712
Intermediate Similarity	0.7303	NPC294480
Intermediate Similarity	0.7297	NPC327112
Intermediate Similarity	0.7297	NPC243532
Intermediate Similarity	0.7294	NPC24417
Intermediate Similarity	0.7294	NPC472471
Intermediate Similarity	0.7294	NPC112868
Intermediate Similarity	0.7284	NPC227396
Intermediate Similarity	0.7283	NPC7165
Intermediate Similarity	0.7283	NPC127019
Intermediate Similarity	0.7273	NPC212843
Intermediate Similarity	0.7273	NPC475461
Intermediate Similarity	0.7273	NPC476982
Intermediate Similarity	0.7273	NPC305475
Intermediate Similarity	0.7262	NPC321728
Intermediate Similarity	0.726	NPC226848
Intermediate Similarity	0.7253	NPC472468
Intermediate Similarity	0.7253	NPC475925
Intermediate Similarity	0.725	NPC472254
Intermediate Similarity	0.725	NPC126061
Intermediate Similarity	0.725	NPC477087
Intermediate Similarity	0.725	NPC477086
Intermediate Similarity	0.7241	NPC114979
Intermediate Similarity	0.7241	NPC295799
Intermediate Similarity	0.7241	NPC165064
Intermediate Similarity	0.7241	NPC96259
Intermediate Similarity	0.7241	NPC141193
Intermediate Similarity	0.7241	NPC191476
Intermediate Similarity	0.7241	NPC158756
Intermediate Similarity	0.7241	NPC475732
Intermediate Similarity	0.7237	NPC470320
Intermediate Similarity	0.7234	NPC472290
Intermediate Similarity	0.7234	NPC57416
Intermediate Similarity	0.7234	NPC469432
Intermediate Similarity	0.7234	NPC87090
Intermediate Similarity	0.7229	NPC7563
Intermediate Similarity	0.7229	NPC320630
Intermediate Similarity	0.7229	NPC116177
Intermediate Similarity	0.7222	NPC310236
Intermediate Similarity	0.7215	NPC236208
Intermediate Similarity	0.7209	NPC229825
Intermediate Similarity	0.7204	NPC67584
Intermediate Similarity	0.7204	NPC52044
Intermediate Similarity	0.7204	NPC472469
Intermediate Similarity	0.72	NPC201939
Intermediate Similarity	0.7195	NPC60718
Intermediate Similarity	0.7191	NPC237540
Intermediate Similarity	0.7191	NPC86005
Intermediate Similarity	0.7191	NPC477959
Intermediate Similarity	0.7191	NPC128644
Intermediate Similarity	0.7188	NPC150923
Intermediate Similarity	0.7179	NPC60120
Intermediate Similarity	0.7174	NPC243866
Intermediate Similarity	0.7174	NPC472942
Intermediate Similarity	0.7174	NPC125180
Intermediate Similarity	0.7162	NPC122239
Intermediate Similarity	0.7159	NPC329738
Intermediate Similarity	0.7159	NPC470755
Intermediate Similarity	0.7159	NPC165162
Intermediate Similarity	0.7159	NPC269638
Intermediate Similarity	0.7158	NPC221615
Intermediate Similarity	0.7158	NPC235464
Intermediate Similarity	0.7158	NPC166745
Intermediate Similarity	0.7158	NPC197386
Intermediate Similarity	0.7158	NPC48647
Intermediate Similarity	0.7143	NPC218817
Intermediate Similarity	0.7143	NPC123854
Intermediate Similarity	0.7143	NPC11796
Intermediate Similarity	0.7143	NPC469368
Intermediate Similarity	0.7143	NPC318420
Intermediate Similarity	0.7143	NPC326268
Intermediate Similarity	0.7143	NPC93763
Intermediate Similarity	0.7143	NPC108816
Intermediate Similarity	0.7143	NPC267231
Intermediate Similarity	0.7128	NPC24956
Intermediate Similarity	0.7128	NPC155676
Intermediate Similarity	0.7128	NPC18019
Intermediate Similarity	0.7126	NPC128246
Intermediate Similarity	0.7126	NPC116543
Intermediate Similarity	0.7113	NPC204450
Intermediate Similarity	0.7113	NPC195290
Intermediate Similarity	0.7111	NPC476803
Intermediate Similarity	0.7111	NPC193843
Intermediate Similarity	0.7111	NPC249889
Intermediate Similarity	0.7111	NPC476805
Intermediate Similarity	0.7111	NPC183546
Intermediate Similarity	0.7108	NPC474447
Intermediate Similarity	0.7108	NPC469646
Intermediate Similarity	0.7108	NPC61863
Intermediate Similarity	0.7108	NPC310643
Intermediate Similarity	0.7108	NPC12740
Intermediate Similarity	0.7108	NPC68819
Intermediate Similarity	0.7108	NPC110461
Intermediate Similarity	0.7097	NPC472467
Intermediate Similarity	0.7093	NPC315731
Intermediate Similarity	0.7093	NPC325031
Intermediate Similarity	0.7079	NPC278283
Intermediate Similarity	0.7079	NPC469910
Intermediate Similarity	0.7079	NPC116575
Intermediate Similarity	0.7079	NPC473226
Intermediate Similarity	0.7073	NPC474280
Intermediate Similarity	0.7071	NPC60315
Intermediate Similarity	0.7067	NPC328311
Intermediate Similarity	0.7065	NPC154101
Intermediate Similarity	0.7059	NPC66677
Intermediate Similarity	0.7059	NPC471890
Intermediate Similarity	0.7059	NPC98557
Intermediate Similarity	0.7059	NPC139712
Intermediate Similarity	0.7059	NPC167881
Intermediate Similarity	0.7059	NPC86971
Intermediate Similarity	0.7059	NPC471537
Intermediate Similarity	0.7059	NPC84185
Intermediate Similarity	0.7059	NPC89128
Intermediate Similarity	0.7053	NPC475438
Intermediate Similarity	0.7053	NPC475894
Intermediate Similarity	0.7045	NPC474776
Intermediate Similarity	0.7045	NPC165287
Intermediate Similarity	0.7045	NPC82297
Intermediate Similarity	0.7041	NPC473694
Intermediate Similarity	0.7041	NPC475334
Intermediate Similarity	0.7041	NPC236390
Intermediate Similarity	0.7041	NPC183570

Drug Structure

NPD4268 OpenBabel08211704332D 42 41 0 0 1 0 0 0 0 0999 V2000 9.4115 -11.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4170 -11.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -10.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -5.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 -4.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -10.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 -6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -3.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 -9.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 -7.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -2.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -9.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -9.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 -7.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 -9.8627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3913 -7.3981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0823 -8.3492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5823 -6.8103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0823 -8.3492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7367 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 -10.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -5.8103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -9.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -2.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -1.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9115 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2776 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9115 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4115 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5455 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9115 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2776 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9115 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -10.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -5.3103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.0537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5455 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6795 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4115 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4115 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4115 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 9 1 6 0 0 0 15 21 1 0 0 0 0 16 10 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 13 1 1 0 0 0 17 19 1 0 0 0 0 18 22 1 6 0 0 0 19 23 1 6 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000826
DrugBank	DB01160
ChEMBL	CHEMBL1200896
IUPHAR/BPS
PharmaGKB	PA164781385
KEGG Drug	D01352
PubChem CID
ChEBI	31502
CAS Number	38562-01-5

Drug Properties

Molecular Weight	354.24
ALogP	-2.7724
MLogP	3.11
XLogP	3.203
HDA	5
HBD	4
Rotatable Bonds	17
TPSA	97.99
RO5 Violation	1