NPASS drugs

Drug Information

Drug ID:	NPD3750
Drug Name:	Fluorescein
Molecular Formula:	C20H12O5
Canonical SMILES:	Oc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)ccc(=O)c1
Standard InCHI:	InChI=1S/C20H12O5/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)
Standard InCHIKey:	YKGGGCXBWXHKIZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3750

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	282
0.1-0.2	1266
0.2-0.3	2381
0.3-0.4	5353
0.4-0.5	7662
0.5-0.6	2444
0.6-0.7	4279
0.7-0.8	5391
0.8-0.85	1511
0.85-0.9	319
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	0.9209	NPC254994
High Similarity	0.9021	NPC131766
High Similarity	0.8973	NPC295036
High Similarity	0.8929	NPC228661
High Similarity	0.8905	NPC307289
High Similarity	0.8905	NPC113006
High Similarity	0.8849	NPC172262
High Similarity	0.8844	NPC470107
High Similarity	0.8832	NPC137264
High Similarity	0.8828	NPC154217

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Drug Structure

NPD3750 OpenBabel08211704332D 27 30 0 0 0 0 0 0 0 0999 V2000 -4.1904 -3.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -2.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -2.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 2.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 -2.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 3.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8666 -0.4839 0.0000 H 0 0 0 0 0 0 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 21 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	332.07
ALogP	-0.766
MLogP	3.11
XLogP	3.664
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	83.83
RO5 Violation	0