NPASS drugs

Drug Information

Drug ID:	NPD5362
Drug Name:	clinprost
Molecular Formula:	C22H36O4
Canonical SMILES:	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)OC)O
Standard InCHI:	InChI=1S/C22H36O4/c1-3-4-5-9-18(23)11-12-19-20-14-16(13-17(20)15-21(19)24)8-6-7-10-22(25)26-2/h11-13,17-21,23-24H,3-10,14-15H2,1-2H3/b12-11+/t17-,18-,19+,20-,21+/m0/s1
Standard InCHIKey:	QIGRQPVOWVHYBT-KABTVRTISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5362

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	103
0.1-0.2	610
0.2-0.3	3046
0.3-0.4	9567
0.4-0.5	7574
0.5-0.6	5088
0.6-0.7	4149
0.7-0.8	736
0.8-0.85	6
0.85-0.9	10
0.9-0.95	1
0.95-1	0

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	0.9	NPC88735
High Similarity	0.8889	NPC7414
High Similarity	0.8846	NPC279537
High Similarity	0.8765	NPC47031
High Similarity	0.8642	NPC115418
High Similarity	0.8625	NPC323249
High Similarity	0.8625	NPC39547
High Similarity	0.8625	NPC260814
High Similarity	0.8625	NPC27949
High Similarity	0.8537	NPC316844

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Drug Structure

NPD5362 OpenBabel08211706322D 28 29 0 0 1 0 0 0 0 0999 V2000 0.2093 -6.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 7.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -6.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -5.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -4.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2157 3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 3.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -3.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 4.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -2.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 0.5364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2093 -2.7783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2093 -1.0462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1974 -0.1327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2038 -0.9417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2449 5.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -1.9123 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 -3.2231 5.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 6.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -1.0462 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 1 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 13 1 1 0 0 0 17 20 1 0 0 0 0 18 9 1 1 0 0 0 18 23 1 0 0 0 0 19 12 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 14 1 1 0 0 0 21 24 1 1 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013589
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.26
ALogP	-2.1912
MLogP	3.44
XLogP	4.317
HDA	4
HBD	2
Rotatable Bonds	16
TPSA	66.76
RO5 Violation	1