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

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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

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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