NPASS drugs

Drug Information

Drug ID:	NPD5778
Drug Name:	Pravastatin Sodium
Molecular Formula:	C23H36O7.Na
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.[Na+]
Standard InCHI:	InChI=1S/C23H36O7.Na/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);/q;+1/p-1/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1
Standard InCHIKey:	VWBQYTRBTXKKOG-IYNICTALSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5778

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

NPD5778 OpenBabel08211708292D 34 34 0 0 1 0 0 0 0 0999 V2000 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 -2.8401 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 3.9641 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 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 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 M CHG 2 28 -1 31 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	423.24
ALogP	-2.5737
MLogP	3.22
XLogP	1.794
HDA	7
HBD	3
Rotatable Bonds	18
TPSA	127.12
RO5 Violation	1