NPASS drugs

Drug Information

Drug ID:	NPD3206
Drug Name:	Aluminium monostearate
Molecular Formula:	C18H36O2.Al.2H2O
Canonical SMILES:	CCCCCCCCCCCCCCCCCC(=O)[O-].[OH-].[OH-].[Al+3]
Standard InCHI:	InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3
Standard InCHIKey:	UGMCXQCYOVCMTB-UHFFFAOYSA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3206

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	298
0.1-0.2	8253
0.2-0.3	12195
0.3-0.4	7110
0.4-0.5	2429
0.5-0.6	376
0.6-0.7	107
0.7-0.8	68
0.8-0.85	22
0.85-0.9	22
0.9-0.95	10
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	0.9459	NPC28598
High Similarity	0.9459	NPC161097
High Similarity	0.9459	NPC12156
High Similarity	0.9211	NPC209970
High Similarity	0.9211	NPC216630
High Similarity	0.9211	NPC307783
High Similarity	0.9211	NPC171736
High Similarity	0.9211	NPC149184
High Similarity	0.9211	NPC196924
High Similarity	0.9143	NPC156630

Showing 1 to 10 of 200 entries

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Drug Structure

NPD3206 OpenBabel08211702562D 25 21 0 0 0 0 0 0 0 0999 V2000 15.9836 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9836 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0742 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1649 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2556 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3462 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4369 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6183 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7089 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7996 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -2.1000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2491 -9.0509 0.0000 Al 0 1 0 0 0 15 0 0 0 0 0 0 3.6750 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5750 -5.2500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6750 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -5.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M CHG 4 20 -1 21 3 22 -1 23 -1 M END $$$$

External Identifiers

TTD	DAP000798
DrugBank	DB01375
ChEMBL	CHEMBL3185220
IUPHAR/BPS
PharmaGKB	PA164746763
KEGG Drug	D01867
PubChem CID
ChEBI	31197
CAS Number	7047-84-9

Drug Properties

Molecular Weight	283.26
ALogP	-5.1515
MLogP	3.22
XLogP	8.227
HDA	2
HBD	0
Rotatable Bonds	18
TPSA	40.13
RO5 Violation	2