NPASS drugs

Drug Information

Drug ID:	NPD3749
Drug Name:	Fluorescein
Molecular Formula:	C20H12O5
Canonical SMILES:	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O
Standard InCHI:	InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
Standard InCHIKey:	GNBHRKFJIUUOQI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; DrugBank

Structural Similarity Between NPASS Natural Products and NPD3749

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	331
0.1-0.2	1384
0.2-0.3	2543
0.3-0.4	6222
0.4-0.5	6906
0.5-0.6	2886
0.6-0.7	4523
0.7-0.8	4436
0.8-0.85	1444
0.85-0.9	202
0.9-0.95	12
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	0.961	NPC143402
High Similarity	0.9342	NPC41326
High Similarity	0.9177	NPC155640
High Similarity	0.9167	NPC244750
High Similarity	0.9161	NPC13879
High Similarity	0.9108	NPC260296
High Similarity	0.9108	NPC115432
High Similarity	0.9097	NPC99199
High Similarity	0.9038	NPC137100
High Similarity	0.9026	NPC115324

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Drug Structure

NPD3749 OpenBabel08211704332D 27 31 0 0 0 0 0 0 0 0999 V2000 -2.7653 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 4.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 1.9945 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 0.9706 5.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.0055 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 2 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 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 20 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC013608
DrugBank	DB00693
ChEMBL	CHEMBL1057
IUPHAR/BPS
PharmaGKB	PA164746009
KEGG Drug	D01261
PubChem CID	16850
ChEBI	31624
CAS Number

Drug Properties

Molecular Weight	332.07
ALogP	-1.4507
MLogP	3.11
XLogP	4.002
HDA	1
HBD	2
Rotatable Bonds	2
TPSA	79.9
RO5 Violation	0