NPASS drugs

Drug Information

Drug ID:	NPD3194
Drug Name:	Ethanolamine Oleate
Molecular Formula:	C18H34O2.C2H7NO
Canonical SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)O.NCCO
Standard InCHI:	InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;
Standard InCHIKey:	KGWDUNBJIMUFAP-KVVVOXFISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3194

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	55
0.1-0.2	1209
0.2-0.3	8549
0.3-0.4	10714
0.4-0.5	6204
0.5-0.6	3293
0.6-0.7	662
0.7-0.8	117
0.8-0.85	34
0.85-0.9	16
0.9-0.95	16
0.95-1	21

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	NPC261831
High Similarity	1.0	NPC88966
High Similarity	1.0	NPC25417
High Similarity	1.0	NPC154245
High Similarity	1.0	NPC32467
High Similarity	1.0	NPC6095
High Similarity	1.0	NPC424
High Similarity	1.0	NPC290563
High Similarity	1.0	NPC85813
High Similarity	1.0	NPC87564

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Drug Structure

NPD3194 OpenBabel08211702562D 28 26 0 0 0 0 0 0 0 0999 V2000 12.6244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -0.5000 0.0000 H 0 0 0 0 0 0 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 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB06689
ChEMBL	CHEMBL1200394
IUPHAR/BPS
PharmaGKB	PA164746758
KEGG Drug	D02276
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	282.26
ALogP	-2.3427
MLogP	3.22
XLogP	8.192
HDA	2
HBD	1
Rotatable Bonds	17
TPSA	37.3
RO5 Violation	2