NPASS drugs

Drug Information

Drug ID:	NPD4249
Drug Name:	Epoprostenol Sodium
Molecular Formula:	C20H32O5.Na
Canonical SMILES:	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)[O-])/O2)O.[Na+]
Standard InCHI:	InChI=1S/C20H32O5.Na/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22;/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24);/q;+1/p-1/b11-10+,15-8-;/t14-,16+,17+,18+,19-;/m0./s1
Standard InCHIKey:	LMHIPJMTZHDKEW-XQYLJSSYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4249

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	107
0.1-0.2	695
0.2-0.3	2912
0.3-0.4	7052
0.4-0.5	10692
0.5-0.6	6137
0.6-0.7	3000
0.7-0.8	282
0.8-0.85	7
0.85-0.9	5
0.9-0.95	0
0.95-1	1

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	0.9877	NPC316629
High Similarity	0.8902	NPC316844
High Similarity	0.8765	NPC323249
High Similarity	0.8765	NPC39547
High Similarity	0.8765	NPC260814
High Similarity	0.8765	NPC27949
Intermediate Similarity	0.8452	NPC88735
Intermediate Similarity	0.8235	NPC191711
Intermediate Similarity	0.8085	NPC161493
Intermediate Similarity	0.8065	NPC213698

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Drug Structure

NPD4249 OpenBabel08211704332D 28 28 0 0 1 0 0 0 0 0999 V2000 -1.5157 -4.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -4.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -4.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -3.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 1.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 2.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -2.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 2.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -1.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0880 0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 0.2680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5212 0.3725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9225 1.1815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3133 1.3506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7863 3.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -0.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 3.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 4.4653 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6812 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -5.6480 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 -0.5157 0.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5000 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 4 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 15 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 7 1 1 0 0 0 14 21 1 0 0 0 0 15 25 1 0 0 0 0 16 11 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 12 1 6 0 0 0 17 19 1 0 0 0 0 18 22 1 6 0 0 0 19 13 1 6 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 M CHG 2 24 -1 26 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	351.22
ALogP	-3.5908
MLogP	3.11
XLogP	2.495
HDA	5
HBD	2
Rotatable Bonds	14
TPSA	89.82
RO5 Violation	0