NPASS drugs

Drug Information

Drug ID:	NPD28
Drug Name:	Copper Oleinate
Molecular Formula:	2C18H34O2.Cu
Canonical SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)[O-].CCCCCCCC/C=CCCCCCCCC(=O)[O-].[Cu+2]
Standard InCHI:	InChI=1S/2C18H34O2.Cu/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h29-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;
Standard InCHIKey:	SVOAENZIOKPANY-CVBJKYQLSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD28

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	70
0.1-0.2	1552
0.2-0.3	11174
0.3-0.4	9294
0.4-0.5	5550
0.5-0.6	2660
0.6-0.7	443
0.7-0.8	88
0.8-0.85	19
0.85-0.9	8
0.9-0.95	27
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	NPC262968
High Similarity	0.9787	NPC224227
High Similarity	0.9592	NPC139545
High Similarity	0.9592	NPC39633
High Similarity	0.9592	NPC309606
High Similarity	0.94	NPC6095
High Similarity	0.94	NPC88966
High Similarity	0.94	NPC154245
High Similarity	0.94	NPC290563
High Similarity	0.94	NPC261831

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Drug Structure

NPD28 OpenBabel08201723032D 41 38 0 0 0 0 0 0 0 0999 V2000 11.7583 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.2224 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8782 -1.1562 0.0000 Cu 0 2 0 0 0 15 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M CHG 3 20 -1 40 -1 41 2 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	281.25
ALogP	-3.0205
MLogP	3.22
XLogP	7.711
HDA	2
HBD	0
Rotatable Bonds	17
TPSA	40.13
RO5 Violation	2