NPASS drugs

Drug Information

Drug ID:	NPD391
Drug Name:	Diethylcarbamazine Citrate
Molecular Formula:	C10H21N3O.C6H8O7
Canonical SMILES:	OC(=O)C(CC(=O)O)(CC(=O)O)O.CCN(C(=O)N1CCN(CC1)C)CC
Standard InCHI:	InChI=1S/C10H21N3O.C6H8O7/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Standard InCHIKey:	PGNKBEARDDELNB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD391

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	10630
0.1-0.2	17935
0.2-0.3	1954
0.3-0.4	315
0.4-0.5	47
0.5-0.6	8
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	0.6571	NPC263968
Remote Similarity	0.5952	NPC292154
Remote Similarity	0.5789	NPC89546

Drug Structure

NPD391 OpenBabel08201723122D 31 30 0 0 0 0 0 0 0 0999 V2000 7.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 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	199.17
ALogP	0.2396
MLogP	2.12
XLogP	0.123
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	26.79
RO5 Violation	0