NPASS drugs

Drug Information

Drug ID:	NPD5384
Drug Name:	Didecyldimethylammonium Chloride
Molecular Formula:	C22H48N.ClH
Canonical SMILES:	CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-]
Standard InCHI:	InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1
Standard InCHIKey:	RUPBZQFQVRMKDG-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5384

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	4128
0.1-0.2	21845
0.2-0.3	3989
0.3-0.4	713
0.4-0.5	156
0.5-0.6	45
0.6-0.7	7
0.7-0.8	7
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	0.7778	NPC473035
Intermediate Similarity	0.7778	NPC326791
Intermediate Similarity	0.7647	NPC323644
Intermediate Similarity	0.7568	NPC471440
Intermediate Similarity	0.7568	NPC471575
Intermediate Similarity	0.7297	NPC166030
Intermediate Similarity	0.7179	NPC15231
Remote Similarity	0.6757	NPC74599
Remote Similarity	0.6667	NPC167301
Remote Similarity	0.6667	NPC313882
Remote Similarity	0.6552	NPC258096
Remote Similarity	0.6176	NPC270175
Remote Similarity	0.6111	NPC320889
Remote Similarity	0.6061	NPC256060
Remote Similarity	0.5957	NPC201713
Remote Similarity	0.5952	NPC141914
Remote Similarity	0.5862	NPC26229
Remote Similarity	0.5862	NPC77249
Remote Similarity	0.5862	NPC154477
Remote Similarity	0.5862	NPC26974
Remote Similarity	0.5862	NPC239406
Remote Similarity	0.5758	NPC287807
Remote Similarity	0.5745	NPC153803
Remote Similarity	0.5714	NPC471607
Remote Similarity	0.5714	NPC152949

Drug Structure

NPD5384 OpenBabel08211706322D 24 22 0 0 0 0 0 0 0 0999 V2000 12.3301 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -11.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -10.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3301 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.9641 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5726 -7.1346 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 2 23 1 24 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	326.38
ALogP	-5.7215
MLogP	3.77
XLogP	9.4
HDA	0
HBD	0
Rotatable Bonds	22
TPSA	0
RO5 Violation	2