NPASS drugs

Drug Information

Drug ID:	NPD3452
Drug Name:	Naloxone
Molecular Formula:	C19H21NO4
Canonical SMILES:	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O
Standard InCHI:	InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
Standard InCHIKey:	UZHSEJADLWPNLE-GRGSLBFTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3452

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	249
0.1-0.2	1111
0.2-0.3	2573
0.3-0.4	7082
0.4-0.5	6137
0.5-0.6	5298
0.6-0.7	7773
0.7-0.8	637
0.8-0.85	21
0.85-0.9	4
0.9-0.95	0
0.95-1	5

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	1.0	NPC201055
High Similarity	1.0	NPC151470
High Similarity	1.0	NPC254045
High Similarity	1.0	NPC64576
High Similarity	0.9665	NPC66909
High Similarity	0.8944	NPC115906
High Similarity	0.871	NPC196231
High Similarity	0.8696	NPC214629
High Similarity	0.8533	NPC298339
Intermediate Similarity	0.8402	NPC97086

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Drug Structure

NPD3452 OpenBabel08211703112D 26 30 0 0 1 0 0 0 0 0999 V2000 -2.0521 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -1.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9187 -0.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 0.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7444 1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7444 0.4298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4889 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 3.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 -1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 -0.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 0.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 3.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -1.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 19 1 6 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 1 0 0 0 17 24 1 0 0 0 0 18 19 1 1 0 0 0 19 23 1 6 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000097
DrugBank	DB01183
ChEMBL	CHEMBL80
IUPHAR/BPS	1638
PharmaGKB	PA450586
KEGG Drug	D08249
PubChem CID	5284596
ChEBI	7459
CAS Number	465-65-6

Drug Properties

Molecular Weight	327.15
ALogP	-0.8484
MLogP	3
XLogP	0.612
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	70
RO5 Violation	0