NPASS drugs

Drug Information

Drug ID:	NPD4281
Drug Name:
Molecular Formula:	C20H39NO3
Canonical SMILES:	CCCCCCCCCCCCCCCC(=O)[N+](CC(=O)[O-])(C)C
Standard InCHI:	InChI=1S/C20H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21(2,3)18-20(23)24/h4-18H2,1-3H3
Standard InCHIKey:	OFQWCCVFVFAKGZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4281

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	101
0.1-0.2	14762
0.2-0.3	12070
0.3-0.4	3169
0.4-0.5	611
0.5-0.6	155
0.6-0.7	21
0.7-0.8	1
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7451	NPC141914
Remote Similarity	0.6486	NPC477145
Remote Similarity	0.6486	NPC473741
Remote Similarity	0.6324	NPC325117
Remote Similarity	0.6324	NPC322319
Remote Similarity	0.6324	NPC326651
Remote Similarity	0.623	NPC274499
Remote Similarity	0.623	NPC471607
Remote Similarity	0.623	NPC333075
Remote Similarity	0.623	NPC8488
Remote Similarity	0.622	NPC322966
Remote Similarity	0.6164	NPC178919
Remote Similarity	0.6164	NPC263281
Remote Similarity	0.6143	NPC10716
Remote Similarity	0.6094	NPC278209
Remote Similarity	0.6071	NPC476019
Remote Similarity	0.6071	NPC17143
Remote Similarity	0.6071	NPC47230
Remote Similarity	0.6056	NPC29598
Remote Similarity	0.6056	NPC322274
Remote Similarity	0.6056	NPC212866
Remote Similarity	0.6026	NPC23984
Remote Similarity	0.5946	NPC208657
Remote Similarity	0.5875	NPC235078
Remote Similarity	0.5867	NPC327272
Remote Similarity	0.5857	NPC287693
Remote Similarity	0.5806	NPC248956
Remote Similarity	0.5802	NPC472351
Remote Similarity	0.575	NPC53858
Remote Similarity	0.575	NPC84128
Remote Similarity	0.5733	NPC320221
Remote Similarity	0.5714	NPC472609
Remote Similarity	0.5686	NPC59650
Remote Similarity	0.5676	NPC328895
Remote Similarity	0.5676	NPC97614
Remote Similarity	0.5672	NPC276928
Remote Similarity	0.5672	NPC64250
Remote Similarity	0.5672	NPC268927
Remote Similarity	0.5645	NPC50457
Remote Similarity	0.5636	NPC234196
Remote Similarity	0.5625	NPC477523
Remote Similarity	0.5616	NPC224700
Remote Similarity	0.5616	NPC320663

Drug Structure

NPD4281 OpenBabel08211704332D 24 23 0 0 0 0 0 0 0 0999 V2000 12.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 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 -0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 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 -0.8660 -2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 21 1 0 0 0 0 3 21 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 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 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 M CHG 2 21 1 24 -1 M END $$$$

External Identifiers

TTD	DIB014278
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56842993
ChEBI
CAS Number

Drug Properties

Molecular Weight	341.29
ALogP	-5.2075
MLogP	3.22
XLogP	6.371
HDA	3
HBD	0
Rotatable Bonds	21
TPSA	57.2
RO5 Violation	2