NPASS drugs

Drug Information

Drug ID:	NPD3721
Drug Name:	Perhexiline Maleate
Molecular Formula:	C19H35N.C4H4O4
Canonical SMILES:	C1CCC(NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=CC(=O)O
Standard InCHI:	InChI=1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;5-3(6)1-2-4(7)8/h16-20H,1-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
Standard InCHIKey:	JDZOTSLZMQDFLG-BTJKTKAUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3721

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	239
0.1-0.2	15650
0.2-0.3	12789
0.3-0.4	1831
0.4-0.5	284
0.5-0.6	75
0.6-0.7	19
0.7-0.8	3
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	0.7551	NPC15231
Intermediate Similarity	0.7143	NPC167301
Intermediate Similarity	0.7143	NPC469970
Remote Similarity	0.6984	NPC53276
Remote Similarity	0.6939	NPC473035
Remote Similarity	0.6818	NPC271640
Remote Similarity	0.6667	NPC39308
Remote Similarity	0.6571	NPC17770
Remote Similarity	0.6562	NPC472544
Remote Similarity	0.6552	NPC243635
Remote Similarity	0.6552	NPC151004
Remote Similarity	0.6552	NPC228980
Remote Similarity	0.6531	NPC203203
Remote Similarity	0.6486	NPC12035
Remote Similarity	0.6479	NPC477002
Remote Similarity	0.6389	NPC25110
Remote Similarity	0.6349	NPC21781
Remote Similarity	0.6275	NPC326791
Remote Similarity	0.6207	NPC201713
Remote Similarity	0.6164	NPC174803
Remote Similarity	0.6164	NPC259989
Remote Similarity	0.6026	NPC153734
Remote Similarity	0.5974	NPC152039
Remote Similarity	0.5974	NPC118329
Remote Similarity	0.5974	NPC329782
Remote Similarity	0.5938	NPC231129
Remote Similarity	0.5921	NPC211322
Remote Similarity	0.5902	NPC472828
Remote Similarity	0.5897	NPC472312
Remote Similarity	0.5882	NPC74599
Remote Similarity	0.5849	NPC471440
Remote Similarity	0.5849	NPC471575
Remote Similarity	0.5846	NPC82919
Remote Similarity	0.5833	NPC21157
Remote Similarity	0.5738	NPC212905
Remote Similarity	0.5694	NPC120167
Remote Similarity	0.5694	NPC473442
Remote Similarity	0.5616	NPC110615

Drug Structure

NPD3721 OpenBabel08211703112D 31 32 0 0 1 0 0 0 0 0999 V2000 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 29 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 26 30 1 0 0 0 0 28 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	277.28
ALogP	-2.6915
MLogP	3.44
XLogP	7.471
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	12.03
RO5 Violation	1