NPASS drugs

Drug Information

Drug ID:	NPD1195
Drug Name:	Olsalazine Sodium
Molecular Formula:	C14H10N2O6.2Na
Canonical SMILES:	OC(=O)c1cc(/N=N/c2ccc(c(c2)C(=O)O)[O-])ccc1[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C14H10N2O6.2Na/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22;;/h1-6,17-18H,(H,19,20)(H,21,22);;/q;2*+1/p-2/b16-15+;;
Standard InCHIKey:	ZJEFYLVGGFISGT-VRZXRVJBSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1195

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	206
0.1-0.2	1398
0.2-0.3	4269
0.3-0.4	8225
0.4-0.5	5650
0.5-0.6	9611
0.6-0.7	1474
0.7-0.8	48
0.8-0.85	4
0.85-0.9	3
0.9-0.95	2
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	0.9071	NPC323798
High Similarity	0.9051	NPC316574
High Similarity	0.8609	NPC199737
High Similarity	0.8609	NPC475983
High Similarity	0.8521	NPC181526
Intermediate Similarity	0.8333	NPC471778
Intermediate Similarity	0.828	NPC474814
Intermediate Similarity	0.828	NPC112336
Intermediate Similarity	0.8027	NPC301702
Intermediate Similarity	0.7868	NPC229353

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Drug Structure

NPD1195 OpenBabel08211700192D 26 25 0 0 0 0 0 0 0 0999 V2000 4.8301 -6.0000 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 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -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 7.4282 -4.5000 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 8.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 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 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 -2.7475 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 11.0263 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 M CHG 4 17 -1 18 -1 23 1 24 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	300.04
ALogP	-2.0678
MLogP	2.12
XLogP	3.638
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	145.44
RO5 Violation	0