NPASS drugs

Drug Information

Drug ID:	NPD4251
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]1CC(=CCCCC(=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-VVUHWYTRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4251

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

Show entries

Search:

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

Previous1 2 3 4 5…20Next

Drug Structure

NPD4251 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 3 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	DB01240
ChEMBL	CHEMBL1139
IUPHAR/BPS
PharmaGKB	PA449479
KEGG Drug	D00106
PubChem CID
ChEBI	15552
CAS Number	35121-78-9

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