NPASS drugs

Drug Information

Drug ID:	NPD5978
Drug Name:	Donepezil
Molecular Formula:	C24H29NO3
Canonical SMILES:	COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1
Standard InCHI:	InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
Standard InCHIKey:	ADEBPBSSDYVVLD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5978

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	205
0.1-0.2	1163
0.2-0.3	2644
0.3-0.4	7850
0.4-0.5	4560
0.5-0.6	6279
0.6-0.7	7495
0.7-0.8	663
0.8-0.85	26
0.85-0.9	5
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8797	NPC153631
High Similarity	0.8645	NPC119669
High Similarity	0.8537	NPC67978
High Similarity	0.8537	NPC303581
High Similarity	0.8528	NPC86469
Intermediate Similarity	0.8434	NPC308267
Intermediate Similarity	0.8377	NPC469978
Intermediate Similarity	0.828	NPC470088
Intermediate Similarity	0.8272	NPC135006
Intermediate Similarity	0.8239	NPC58661

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Drug Structure

NPD5978 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 1.2024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 2.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 25 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013501; DAP000560
DrugBank	DB00843
ChEMBL	CHEMBL502
IUPHAR/BPS	6599
PharmaGKB	PA449394
KEGG Drug	D00670
PubChem CID	3152
ChEBI	53289
CAS Number	120014-06-4

Drug Properties

Molecular Weight	379.21
ALogP	-0.9626
MLogP	3.66
XLogP	4.804
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	38.77
RO5 Violation	0