NPASS drugs

Drug Information

Drug ID:	NPD2296
Drug Name:	Benzbromarone
Molecular Formula:	C17H12Br2O3
Canonical SMILES:	CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)cccc2
Standard InCHI:	InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
Standard InCHIKey:	WHQCHUCQKNIQEC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2296

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	328
0.1-0.2	1505
0.2-0.3	3598
0.3-0.4	9188
0.4-0.5	3677
0.5-0.6	5477
0.6-0.7	5666
0.7-0.8	1433
0.8-0.85	17
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	0.8526	NPC470710
Intermediate Similarity	0.8258	NPC122599
Intermediate Similarity	0.8258	NPC270848
Intermediate Similarity	0.8258	NPC272868
Intermediate Similarity	0.8224	NPC197766
Intermediate Similarity	0.8224	NPC471236
Intermediate Similarity	0.8187	NPC156244
Intermediate Similarity	0.817	NPC62735
Intermediate Similarity	0.8158	NPC163029
Intermediate Similarity	0.8153	NPC230943

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Drug Structure

NPD2296 OpenBabel08211702172D 23 25 0 0 0 0 0 0 0 0999 V2000 2.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -3.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -4.4053 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -3.3349 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0485 -0.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -4.8212 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 2.9463 -5.5643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 2 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000306
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2333
ChEBI
CAS Number

Drug Properties

Molecular Weight	421.92
ALogP	0.6627
MLogP	2.78
XLogP	5.021
HDA	1
HBD	1
Rotatable Bonds	7
TPSA	50.44
RO5 Violation	1