NPASS drugs

Drug Information

Drug ID:	NPD5401
Drug Name:	Cromolyn Sodium
Molecular Formula:	C23H16O11.2Na
Canonical SMILES:	OC(COc1cccc2c1c(=O)cc(o2)C(=O)[O-])COc1cccc2c1c(=O)cc(o2)C(=O)[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
Standard InCHIKey:	VLARUOGDXDTHEH-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5401

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	276
0.1-0.2	1116
0.2-0.3	2651
0.3-0.4	6016
0.4-0.5	7235
0.5-0.6	2939
0.6-0.7	4822
0.7-0.8	4352
0.8-0.85	1318
0.85-0.9	165
0.9-0.95	0
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	0.8874	NPC473241
High Similarity	0.8831	NPC85707
High Similarity	0.8831	NPC129217
High Similarity	0.8831	NPC159579
High Similarity	0.8831	NPC224530
High Similarity	0.8831	NPC259957
High Similarity	0.8831	NPC282169
High Similarity	0.8831	NPC216496
High Similarity	0.8831	NPC48093
High Similarity	0.8792	NPC477941

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Drug Structure

NPD5401 OpenBabel08211708292D 37 38 0 0 0 0 0 0 0 0999 V2000 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 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 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 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 10.0263 -4.0000 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 10.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -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 10.8923 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -1.8933 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 12.7583 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 8.2942 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 12 1 0 0 0 0 7 18 2 0 0 0 0 8 13 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 24 1 0 0 0 0 12 20 1 0 0 0 0 12 25 2 0 0 0 0 13 21 1 0 0 0 0 13 26 2 0 0 0 0 14 20 2 0 0 0 0 14 31 1 0 0 0 0 15 21 2 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 22 27 1 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 24 37 1 0 0 0 0 M CHG 4 27 -1 29 -1 35 1 36 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	466.05
ALogP	-3.6381
MLogP	2.78
XLogP	0.738
HDA	7
HBD	1
Rotatable Bonds	11
TPSA	171.55
RO5 Violation	0