NPASS drugs

Drug Information

Drug ID:	NPD4250
Drug Name:	Epoprostenol
Molecular Formula:	C20H32O5
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
Standard InCHI:	InChI=1S/C20H32O5/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)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1
Standard InCHIKey:	KAQKFAOMNZTLHT-OZUDYXHBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4250

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	108
0.1-0.2	686
0.2-0.3	2931
0.3-0.4	7147
0.4-0.5	10367
0.5-0.6	6020
0.6-0.7	3326
0.7-0.8	296
0.8-0.85	2
0.85-0.9	5
0.9-0.95	1
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	1.0	NPC316629
High Similarity	0.9024	NPC316844
High Similarity	0.8889	NPC27949
High Similarity	0.8889	NPC39547
High Similarity	0.8889	NPC323249
High Similarity	0.8889	NPC260814
High Similarity	0.8571	NPC88735
Intermediate Similarity	0.814	NPC191711
Intermediate Similarity	0.8	NPC161493
Intermediate Similarity	0.7979	NPC170120

Showing 1 to 10 of 200 entries

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Drug Structure

NPD4250 OpenBabel08211704332D 28 29 0 0 1 0 0 0 0 0999 V2000 -1.6912 -5.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -5.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -4.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -3.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5597 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -2.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 -0.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 2.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 -1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1693 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -1.8592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9125 0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 -0.1272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6967 -0.0227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0980 0.7863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4888 0.9555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6108 3.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -0.9932 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 1.6327 3.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 4.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 1.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -0.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 5.0212 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 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001213
DrugBank
ChEMBL
IUPHAR/BPS	1915
PharmaGKB
KEGG Drug
PubChem CID	5282411
ChEBI
CAS Number

Drug Properties

Molecular Weight	352.22
ALogP	-2.913
MLogP	3.11
XLogP	2.976
HDA	5
HBD	3
Rotatable Bonds	14
TPSA	86.99
RO5 Violation	0