NPASS drugs

Drug Information

Drug ID:	NPD4287
Drug Name:	Eosin
Molecular Formula:	C20H8Br4O5
Canonical SMILES:	O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)O)Br)O
Standard InCHI:	InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
Standard InCHIKey:	DBZJJPROPLPMSN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4287

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	399
0.1-0.2	1703
0.2-0.3	3601
0.3-0.4	8556
0.4-0.5	4597
0.5-0.6	4758
0.6-0.7	5101
0.7-0.8	2167
0.8-0.85	7
0.85-0.9	1
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	0.8555	NPC143402
Intermediate Similarity	0.8198	NPC41326
Intermediate Similarity	0.809	NPC155640
Intermediate Similarity	0.8068	NPC244750
Intermediate Similarity	0.8057	NPC13879
Intermediate Similarity	0.8023	NPC115432
Intermediate Similarity	0.8023	NPC260296
Intermediate Similarity	0.8	NPC99199
Intermediate Similarity	0.7955	NPC137100
Intermediate Similarity	0.7933	NPC3448

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Drug Structure

NPD4287 OpenBabel08211704332D 31 35 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 -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 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 0.7615 -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 -0.9706 -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 -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 1.6275 -3.9945 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.0055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -3.9945 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.9945 0.0000 Br 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 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 28 1 0 0 0 0 18 28 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 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	643.71
ALogP	2.1045
MLogP	2.67
XLogP	5.738
HDA	1
HBD	2
Rotatable Bonds	6
TPSA	79.9
RO5 Violation	1