NPASS drugs

Drug Information

Drug ID:	NPD2420
Drug Name:	Apomorphine Hydrochloride
Molecular Formula:	C17H17NO2.ClH
Canonical SMILES:	CN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O.Cl
Standard InCHI:	InChI=1S/C17H17NO2.ClH/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;1H/t13-;/m1./s1
Standard InCHIKey:	SKYZYDSNJIOXRL-BTQNPOSSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2420

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

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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

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Drug Structure

NPD2420 OpenBabel08211702172D 23 25 0 0 1 0 0 0 0 0999 V2000 6.0322 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -4.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0210 -4.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 -4.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8206 -2.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8197 -1.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 -3.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2261 -1.8271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0506 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -2.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 -2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -3.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -1.3762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -3.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -4.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 0.9758 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 -2.7377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 -4.5861 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 22 1 0 0 0 0 20 23 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	267.13
ALogP	-0.5259
MLogP	3
XLogP	3.149
HDA	1
HBD	2
Rotatable Bonds	3
TPSA	43.7
RO5 Violation	0