NPASS drugs

Drug Information

Drug ID:	NPD8042
Drug Name:	Octenidine Hydrochloride
Molecular Formula:	C36H62N4.ClH
Canonical SMILES:	CCCCCCCCN=c1ccn(cc1)CCCCCCCCCCn1ccc(=NCCCCCCCC)cc1.Cl
Standard InCHI:	InChI=1S/C36H62N4.ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;/h23-26,31-34H,3-22,27-30H2,1-2H3;1H
Standard InCHIKey:	YTALUUOUWAVHLK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8042

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	118
0.1-0.2	17521
0.2-0.3	11490
0.3-0.4	1519
0.4-0.5	231
0.5-0.6	10
0.6-0.7	1
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	0.6081	NPC472735
Remote Similarity	0.5862	NPC57565

Drug Structure

NPD8042 OpenBabel08211712032D 41 41 0 0 0 0 0 0 0 0999 V2000 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2128 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3468 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4808 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6147 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7487 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8827 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0167 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4186 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5526 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1506 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8205 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5526 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6865 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4186 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2846 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6865 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -13.2966 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 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 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 2 0 0 0 0 23 35 1 0 0 0 0 24 32 2 0 0 0 0 24 35 1 0 0 0 0 25 33 2 0 0 0 0 25 36 1 0 0 0 0 26 34 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 39 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 40 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	550.50
ALogP	-6.8838
MLogP	4.98
XLogP	12.64
HDA	4
HBD	0
Rotatable Bonds	27
TPSA	31.2
RO5 Violation	2