NPASS drugs

Drug Information

Drug ID:	NPD3748
Drug Name:	Fluorescein Sodium
Molecular Formula:	C20H12O5.2Na
Canonical SMILES:	[O-]c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)[O-])ccc(=O)c1.[Na+].[Na+]
Standard InCHI:	InChI=1S/C20H12O5.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;;/h1-10,21H,(H,23,24);;/q;2*+1/p-2
Standard InCHIKey:	NJDNXYGOVLYJHP-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3748

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	322
0.1-0.2	1358
0.2-0.3	2581
0.3-0.4	6027
0.4-0.5	7002
0.5-0.6	2512
0.6-0.7	5039
0.7-0.8	5174
0.8-0.85	833
0.85-0.9	40
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	0.9118	NPC103001
High Similarity	0.9037	NPC66705
High Similarity	0.8986	NPC136095
High Similarity	0.8958	NPC189773
High Similarity	0.8849	NPC254994
High Similarity	0.8824	NPC292998
High Similarity	0.8794	NPC472840
High Similarity	0.8794	NPC251372
High Similarity	0.8768	NPC254741
High Similarity	0.8714	NPC473209

Showing 1 to 10 of 200 entries

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Drug Structure

NPD3748 OpenBabel08211704332D 27 28 0 0 0 0 0 0 0 0999 V2000 6.3531 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -5.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 -4.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -5.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -5.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -3.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -4.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 -3.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -6.7759 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -0.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 -3.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1893 -3.8793 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1723 -3.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 -2.0088 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 8.1893 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 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 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 M CHG 4 21 -1 24 -1 26 1 27 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	330.05
ALogP	-1.7776
MLogP	3.11
XLogP	3.183
HDA	3
HBD	0
Rotatable Bonds	4
TPSA	89.49
RO5 Violation	0