NPASS drugs

Drug Information

Drug ID:	NPD3709
Drug Name:
Molecular Formula:	C19H31NO2
Canonical SMILES:	CCCCCCCCCCC/C(=C/1C=C(C)C=CC1=O)/NO
Standard InCHI:	InChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-18(20-22)17-15-16(2)13-14-19(17)21/h13-15,20,22H,3-12H2,1-2H3/b18-17-
Standard InCHIKey:	XKEZLUDNLBSDJN-ZCXUNETKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3709

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	35
0.1-0.2	611
0.2-0.3	15325
0.3-0.4	11121
0.4-0.5	3370
0.5-0.6	420
0.6-0.7	8
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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
Remote Similarity	0.6508	NPC191337
Remote Similarity	0.6364	NPC15325
Remote Similarity	0.6349	NPC477686
Remote Similarity	0.6119	NPC118788
Remote Similarity	0.6087	NPC37644
Remote Similarity	0.6087	NPC295777
Remote Similarity	0.6087	NPC69898
Remote Similarity	0.6044	NPC236322
Remote Similarity	0.5976	NPC281154
Remote Similarity	0.5968	NPC111474

Showing 1 to 10 of 77 entries

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Drug Structure

NPD3709 OpenBabel08211703112D 24 24 0 0 0 0 0 0 0 0999 V2000 -6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 0.5000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 N 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 16 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 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003417
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5487180
ChEBI
CAS Number

Drug Properties

Molecular Weight	305.24
ALogP	-2.3289
MLogP	3.22
XLogP	6.616
HDA	1
HBD	2
Rotatable Bonds	14
TPSA	49.33
RO5 Violation	2