NPASS drugs

Drug Information

Drug ID:	NPD2343
Drug Name:
Molecular Formula:	C17H14O3
Canonical SMILES:	OC(=O)C(c1cccc2c1occ2c1ccccc1)C
Standard InCHI:	InChI=1S/C17H14O3/c1-11(17(18)19)13-8-5-9-14-15(10-20-16(13)14)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
Standard InCHIKey:	ODZUWQAFWMLWCF-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2343

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	191
0.1-0.2	1146
0.2-0.3	2082
0.3-0.4	4731
0.4-0.5	8587
0.5-0.6	3515
0.6-0.7	7275
0.7-0.8	3236
0.8-0.85	121
0.85-0.9	6
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	0.8649	NPC44606
High Similarity	0.8582	NPC202260
High Similarity	0.8582	NPC233707
High Similarity	0.8542	NPC158871
High Similarity	0.8523	NPC24232
High Similarity	0.8503	NPC95526
Intermediate Similarity	0.8483	NPC290038
Intermediate Similarity	0.8451	NPC62735
Intermediate Similarity	0.844	NPC163029
Intermediate Similarity	0.844	NPC64157

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Drug Structure

NPD2343 OpenBabel08211702172D 21 23 0 0 1 0 0 0 0 0999 V2000 -1.8383 0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -2.5602 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 -2.1473 -0.3308 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -0.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 0.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -1.4898 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 -4.4126 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002502
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	266.09
ALogP	-0.0991
MLogP	3
XLogP	5.187
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	50.44
RO5 Violation	1