NPASS drugs

Drug Information

Drug ID:	NPD3198
Drug Name:
Molecular Formula:	C18H34O3
Canonical SMILES:	CCCCCCC1CCC(C1CCCCCCC(=O)O)O
Standard InCHI:	InChI=1S/C18H34O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)
Standard InCHIKey:	NMAOJFAMEOVURT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3198

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	158
0.1-0.2	2433
0.2-0.3	11552
0.3-0.4	6028
0.4-0.5	5600
0.5-0.6	4302
0.6-0.7	731
0.7-0.8	83
0.8-0.85	2
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	0.873	NPC319007
Intermediate Similarity	0.8	NPC324793
Intermediate Similarity	0.8	NPC477878
Intermediate Similarity	0.7818	NPC324004
Intermediate Similarity	0.7818	NPC21844
Intermediate Similarity	0.7818	NPC328497
Intermediate Similarity	0.7761	NPC475062
Intermediate Similarity	0.7742	NPC470363
Intermediate Similarity	0.7679	NPC106872
Intermediate Similarity	0.7636	NPC314679

Showing 1 to 10 of 200 entries

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Drug Structure

NPD3198 OpenBabel08211702562D 23 23 0 0 1 0 0 0 0 0999 V2000 5.0949 3.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3871 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 0.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2532 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 1.5878 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 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001541
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	68764
ChEBI
CAS Number

Drug Properties

Molecular Weight	298.25
ALogP	-3.1018
MLogP	3.11
XLogP	5.95
HDA	3
HBD	2
Rotatable Bonds	15
TPSA	57.53
RO5 Violation	2