NPASS drugs

Drug Information

Drug ID:	NPD3732
Drug Name:	Ethanolamine Oleate
Molecular Formula:	C19H37NO3
Canonical SMILES:	CCCCCCCC/C=CCCCCCCC(C(=O)O)(CO)N
Standard InCHI:	InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(20,17-21)18(22)23/h9-10,21H,2-8,11-17,20H2,1H3,(H,22,23)/b10-9-
Standard InCHIKey:	QWQYWQZQSZRDQI-KTKRTIGZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3732

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	43
0.1-0.2	331
0.2-0.3	4579
0.3-0.4	14222
0.4-0.5	7702
0.5-0.6	3671
0.6-0.7	334
0.7-0.8	7
0.8-0.85	0
0.85-0.9	1
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	0.8537	NPC258824
Intermediate Similarity	0.7158	NPC234542
Intermediate Similarity	0.7143	NPC11796
Intermediate Similarity	0.7143	NPC218817
Intermediate Similarity	0.7108	NPC469514
Intermediate Similarity	0.7083	NPC473224
Intermediate Similarity	0.7067	NPC243532
Intermediate Similarity	0.7024	NPC281296
Remote Similarity	0.6974	NPC174560
Remote Similarity	0.6974	NPC201939

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Drug Structure

NPD3732 OpenBabel08211703112D 27 26 0 0 1 0 0 0 0 0999 V2000 10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1340 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 19 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 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	327.28
ALogP	-3.3174
MLogP	3.11
XLogP	3.962
HDA	4
HBD	3
Rotatable Bonds	20
TPSA	83.55
RO5 Violation	1