NPASS drugs

Drug Information

Drug ID:	NPD71
Drug Name:	Bismuth Subcitrate
Molecular Formula:	2C6H8O7.Bi.3K
Canonical SMILES:	OC(=O)C(CC(=O)O)(CC(=O)O)O.OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[K+].[K+].[K+].[Bi+3]
Standard InCHI:	InChI=1S/2C6H8O7.Bi.3K/c27-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h213H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;/q;;+3;3*+1/p-2
Standard InCHIKey:	ZQUAVILLCXTKTF-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD71

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	604
0.1-0.2	7293
0.2-0.3	14207
0.3-0.4	7389
0.4-0.5	1250
0.5-0.6	93
0.6-0.7	36
0.7-0.8	7
0.8-0.85	3
0.85-0.9	5
0.9-0.95	2
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	NPC293378
High Similarity	0.9184	NPC65985
High Similarity	0.9	NPC6883
High Similarity	0.8824	NPC60830
High Similarity	0.8824	NPC68743
High Similarity	0.88	NPC323401
High Similarity	0.88	NPC19676
High Similarity	0.8654	NPC198377
Intermediate Similarity	0.8333	NPC179624
Intermediate Similarity	0.8261	NPC310220

Showing 1 to 10 of 76 entries

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Drug Structure

NPD71 OpenBabel08201723032D 36 30 0 0 0 0 0 0 0 0999 V2000 10.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4641 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 -1.3660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.4641 -4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3301 -3.2321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0981 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0981 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5981 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8348 -1.3532 0.0000 Bi 0 1 0 0 0 15 0 0 0 0 0 0 0.5000 -7.2321 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 7.0981 -6.7321 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 2.5000 -7.2321 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 7.0981 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7321 -0.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 -5.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 21 33 1 0 0 0 0 23 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 M CHG 6 8 -1 10 -1 27 3 28 1 29 1 30 1 M END $$$$

External Identifiers

TTD
DrugBank	DB09275
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	57644-54-9

Drug Properties

Molecular Weight	192.03
ALogP	-1.395
MLogP	1.35
XLogP	-2.247
HDA	7
HBD	4
Rotatable Bonds	9
TPSA	132.13
RO5 Violation	0