NPASS drugs

Drug Information

Drug ID:	NPD5779
Drug Name:	Pravastatin
Molecular Formula:	C23H36O7
Canonical SMILES:	CC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C
Standard InCHI:	InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
Standard InCHIKey:	TUZYXOIXSAXUGO-PZAWKZKUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5779

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	127
0.1-0.2	604
0.2-0.3	2253
0.3-0.4	4197
0.4-0.5	10681
0.5-0.6	6398
0.6-0.7	5397
0.7-0.8	1215
0.8-0.85	11
0.85-0.9	3
0.9-0.95	2
0.95-1	2

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	0.9651	NPC118193
High Similarity	0.9651	NPC256902
High Similarity	0.9205	NPC97577
High Similarity	0.9	NPC36491
High Similarity	0.8977	NPC86005
High Similarity	0.8864	NPC475753
High Similarity	0.8764	NPC477959
Intermediate Similarity	0.8478	NPC313670
Intermediate Similarity	0.8229	NPC195645
Intermediate Similarity	0.8229	NPC180722

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Drug Structure

NPD5779 OpenBabel08211708292D 34 35 0 0 1 0 0 0 0 0999 V2000 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 2 1 1 0 0 0 13 23 1 0 0 0 0 14 3 1 1 0 0 0 14 19 1 0 0 0 0 16 7 1 1 0 0 0 16 24 1 0 0 0 0 17 25 1 1 0 0 0 18 10 1 1 0 0 0 18 26 1 0 0 0 0 19 8 1 1 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 6 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 15 1 6 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000550
DrugBank	DB00175
ChEMBL	CHEMBL1144
IUPHAR/BPS	2953
PharmaGKB	PA451089
KEGG Drug	D00893
PubChem CID	54687
ChEBI	63618
CAS Number	81093-37-0

Drug Properties

Molecular Weight	424.25
ALogP	-1.8959
MLogP	3.22
XLogP	2.275
HDA	7
HBD	4
Rotatable Bonds	18
TPSA	124.29
RO5 Violation	1