NPASS drugs

Drug Information

Drug ID:	NPD2421
Drug Name:	Apomorphine
Molecular Formula:	C17H17NO2
Canonical SMILES:	CN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O
Standard InCHI:	InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
Standard InCHIKey:	VMWNQDUVQKEIOC-CYBMUJFWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2421

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	1202
0.2-0.3	4529
0.3-0.4	8043
0.4-0.5	4864
0.5-0.6	9208
0.6-0.7	2335
0.7-0.8	346
0.8-0.85	110
0.85-0.9	45
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	0.9195	NPC27410
High Similarity	0.9195	NPC166014
High Similarity	0.9073	NPC1229
High Similarity	0.8947	NPC324144
High Similarity	0.8896	NPC12053
High Similarity	0.8896	NPC306555
High Similarity	0.8896	NPC117188
High Similarity	0.8896	NPC205421
High Similarity	0.8896	NPC474931
High Similarity	0.8896	NPC145832

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD2421 OpenBabel08211702172D 22 25 0 0 1 0 0 0 0 0999 V2000 3.1942 2.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -1.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 1.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 1.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 1.3768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7873 0.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 0.4522 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 3.1892 1.8277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 0.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 0.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -1.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 9 1 1 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015641; DAP000281
DrugBank	DB00714
ChEMBL	CHEMBL53
IUPHAR/BPS	33
PharmaGKB	PA164781163
KEGG Drug	D07460
PubChem CID	6005
ChEBI	48538
CAS Number	58-00-4

Drug Properties

Molecular Weight	267.13
ALogP	-0.5259
MLogP	3
XLogP	3.149
HDA	1
HBD	2
Rotatable Bonds	3
TPSA	43.7
RO5 Violation	0