NPASS drugs

Drug Information

Drug ID:	NPD3450
Drug Name:	Naloxone Hydrochloride
Molecular Formula:	C19H21NO4.ClH
Canonical SMILES:	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O.Cl
Standard InCHI:	InChI=1S/C19H21NO4.ClH/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;1H/t14-,17+,18+,19-;/m1./s1
Standard InCHIKey:	RGPDIGOSVORSAK-STHHAXOLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3450

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

NPD3450 OpenBabel08211703112D 27 30 0 0 1 0 0 0 0 0999 V2000 0.4498 -6.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -5.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -5.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -5.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -3.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -4.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 -3.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -5.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -3.8135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2463 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -2.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -4.2433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2463 -3.8135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5019 -4.2433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0130 -4.2433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -1.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 -5.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -4.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -3.3837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -1.2867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 -0.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -5.5327 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 26 1 0 0 0 0 23 27 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	327.15
ALogP	-0.8484
MLogP	3
XLogP	0.612
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	70
RO5 Violation	0