NPASS drugs

Drug Information

Drug ID:	NPD3641
Drug Name:	deutetrabenazine
Molecular Formula:	C19H27NO3
Canonical SMILES:	CC(C[C@@H]1CN2CCc3c([C@H]2CC1=O)cc(c(c3)OC([2H])([2H])[2H])OC([2H])([2H])[2H])C
Standard InCHI:	InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1/i3D3,4D3
Standard InCHIKey:	MKJIEFSOBYUXJB-VFJJUKLQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3641

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	187
0.1-0.2	995
0.2-0.3	3145
0.3-0.4	9398
0.4-0.5	3071
0.5-0.6	10614
0.6-0.7	2835
0.7-0.8	511
0.8-0.85	104
0.85-0.9	27
0.9-0.95	3
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9028	NPC136860
High Similarity	0.9028	NPC128019
High Similarity	0.9028	NPC476567
High Similarity	0.8951	NPC314682
High Similarity	0.8889	NPC213206
High Similarity	0.8889	NPC474915
High Similarity	0.8889	NPC328750
High Similarity	0.8889	NPC188163
High Similarity	0.8851	NPC7467
High Similarity	0.88	NPC476579

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD3641 OpenBabel08211703112D 29 31 0 0 1 0 0 0 0 0999 V2000 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -3.4641 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 13 15 1 0 0 0 0 14 7 1 1 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 6 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M ISO 6 24 2 25 2 26 2 27 2 28 2 29 2 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	8707
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.20
ALogP	0.3996
MLogP	3.11
XLogP	2.688
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	38.77
RO5 Violation	0