NPASS drugs

Drug Information

Drug ID:	NPD4839
Drug Name:	Hexetidine
Molecular Formula:	C21H45N3
Canonical SMILES:	CCCCC(CN1CN(CC(CCCC)CC)CC(C1)(C)N)CC
Standard InCHI:	InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
Standard InCHIKey:	DTOUUUZOYKYHEP-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4839

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	403
0.1-0.2	22084
0.2-0.3	7285
0.3-0.4	913
0.4-0.5	175
0.5-0.6	23
0.6-0.7	7
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6667	NPC201713
Remote Similarity	0.6415	NPC15231
Remote Similarity	0.625	NPC17770
Remote Similarity	0.6154	NPC326791
Remote Similarity	0.6154	NPC473035
Remote Similarity	0.6078	NPC203203
Remote Similarity	0.6038	NPC167301
Remote Similarity	0.5902	NPC243635
Remote Similarity	0.5902	NPC151004
Remote Similarity	0.5902	NPC228980
Remote Similarity	0.5769	NPC74599
Remote Similarity	0.5741	NPC471440
Remote Similarity	0.5741	NPC471575
Remote Similarity	0.5667	NPC153803

Drug Structure

NPD4839 OpenBabel08211705272D 26 26 0 0 1 0 0 0 0 0999 V2000 -5.1962 -3.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 -2.5981 -0.5000 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 -1.7321 1.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08958
ChEMBL	CHEMBL144673
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07068
PubChem CID
ChEBI	94339
CAS Number	141-94-6

Drug Properties

Molecular Weight	339.36
ALogP	-2.1408
MLogP	3.44
XLogP	6.229
HDA	3
HBD	1
Rotatable Bonds	18
TPSA	32.5
RO5 Violation	2