NPASS drugs

Drug Information

Drug ID:	NPD3195
Drug Name:	Oleic Acid
Molecular Formula:	C18H34O2
Canonical SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)O
Standard InCHI:	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
Standard InCHIKey:	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3195

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

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNAP001471
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282489
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