NPASS drugs

Drug Information

Drug ID:	NPD9674
Drug Name:	Isometheptene Mucate
Molecular Formula:	C9H19N.2C6H10O8
Canonical SMILES:	O[C@H]([C@H](C(=O)O)O)[C@H]([C@@H](C(=O)O)O)O.O[C@H]([C@H](C(=O)O)O)[C@H]([C@@H](C(=O)O)O)O.CNC(CCC=C(C)C)C
Standard InCHI:	InChI=1S/C9H19N.2C6H10O8/c1-8(2)6-5-7-9(3)10-4;27-1(3(9)5(11)12)2(8)4(10)6(13)14/h6,9-10H,5,7H2,1-4H3;21-4,7-10H,(H,11,12)(H,13,14)/t;2*1-,2+,3+,4-
Standard InCHIKey:	IODKEIHBFLPUGI-RCPYUXOKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9674

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	87
0.1-0.2	16249
0.2-0.3	11859
0.3-0.4	2151
0.4-0.5	450
0.5-0.6	89
0.6-0.7	4
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	0.7255	NPC153280
Remote Similarity	0.6393	NPC325268
Remote Similarity	0.6226	NPC106990
Remote Similarity	0.6226	NPC32934
Remote Similarity	0.6136	NPC13217
Remote Similarity	0.5968	NPC472544
Remote Similarity	0.5962	NPC188989
Remote Similarity	0.5952	NPC270175
Remote Similarity	0.5814	NPC138113
Remote Similarity	0.5814	NPC115959
Remote Similarity	0.5814	NPC123965
Remote Similarity	0.5714	NPC167301
Remote Similarity	0.5686	NPC253366
Remote Similarity	0.5686	NPC97568
Remote Similarity	0.5682	NPC60288
Remote Similarity	0.5652	NPC26932
Remote Similarity	0.5616	NPC211322
Remote Similarity	0.5606	NPC477460
Remote Similarity	0.5606	NPC76869

Drug Structure

NPD9674 OpenBabel08211713452D 51 48 0 0 1 0 0 0 0 0999 V2000 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -9.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0263 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6244 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 1 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 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -10.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 6 0 0 0 12 14 1 0 0 0 0 12 18 1 1 0 0 0 13 15 1 1 0 0 0 13 19 1 0 0 0 0 14 16 1 6 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 6 0 0 0 26 28 1 0 0 0 0 26 32 1 1 0 0 0 27 29 1 1 0 0 0 27 33 1 0 0 0 0 28 30 1 6 0 0 0 28 34 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 36 50 1 0 0 0 0 38 51 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	141.15
ALogP	1.2066
MLogP	2.34
XLogP	2.423
HDA	1
HBD	1
Rotatable Bonds	8
TPSA	12.03
RO5 Violation	0