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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	172198
0.1-0.2	35274
0.2-0.3	3331
0.3-0.4	687
0.4-0.5	127
0.5-0.6	20
0.6-0.7	18
0.7-0.8	21
0.8-0.85	8
0.85-0.9	0
0.9-0.95	1
0.95-1	20

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC323387
High Similarity	1.0	NPC76899
High Similarity	1.0	NPC296258
High Similarity	1.0	NPC151453
High Similarity	1.0	NPC154185
High Similarity	1.0	NPC184924
High Similarity	1.0	NPC56913
High Similarity	1.0	NPC155904
High Similarity	1.0	NPC209971
High Similarity	1.0	NPC315459
High Similarity	1.0	NPC76443
High Similarity	1.0	NPC279028
High Similarity	1.0	NPC208620
High Similarity	1.0	NPC67462
High Similarity	1.0	NPC261081
High Similarity	1.0	NPC193771
High Similarity	1.0	NPC301583
High Similarity	1.0	NPC201182
High Similarity	1.0	NPC286657
High Similarity	1.0	NPC156630
High Similarity	0.9474	NPC305846
Intermediate Similarity	0.8421	NPC325397
Intermediate Similarity	0.8421	NPC281694
Intermediate Similarity	0.8421	NPC214608
Intermediate Similarity	0.8421	NPC320684
Intermediate Similarity	0.8421	NPC323458
Intermediate Similarity	0.8421	NPC317226
Intermediate Similarity	0.8421	NPC22821
Intermediate Similarity	0.8	NPC332988
Intermediate Similarity	0.7895	NPC49200
Intermediate Similarity	0.76	NPC136635
Intermediate Similarity	0.76	NPC7106
Intermediate Similarity	0.76	NPC187546
Intermediate Similarity	0.76	NPC257435
Intermediate Similarity	0.76	NPC316541
Intermediate Similarity	0.76	NPC329112
Intermediate Similarity	0.76	NPC318073
Intermediate Similarity	0.76	NPC245424
Intermediate Similarity	0.76	NPC56432
Intermediate Similarity	0.76	NPC262968
Intermediate Similarity	0.76	NPC27226
Intermediate Similarity	0.7308	NPC325643
Intermediate Similarity	0.7308	NPC21519
Intermediate Similarity	0.72	NPC4891
Intermediate Similarity	0.72	NPC159177
Intermediate Similarity	0.72	NPC116003
Intermediate Similarity	0.7037	NPC92443
Intermediate Similarity	0.7037	NPC102281
Intermediate Similarity	0.7037	NPC218761
Intermediate Similarity	0.7037	NPC191061
Remote Similarity	0.6923	NPC48840
Remote Similarity	0.6786	NPC270329
Remote Similarity	0.6786	NPC223695
Remote Similarity	0.6786	NPC85812
Remote Similarity	0.6786	NPC255837
Remote Similarity	0.6786	NPC224227
Remote Similarity	0.6667	NPC230702
Remote Similarity	0.6667	NPC105036
Remote Similarity	0.6667	NPC184171
Remote Similarity	0.65	NPC281669
Remote Similarity	0.6429	NPC321063
Remote Similarity	0.64	NPC316333
Remote Similarity	0.64	NPC91944
Remote Similarity	0.64	NPC93076
Remote Similarity	0.64	NPC33967
Remote Similarity	0.64	NPC269680
Remote Similarity	0.6207	NPC19305
Remote Similarity	0.6154	NPC123006
Remote Similarity	0.5926	NPC326166
Remote Similarity	0.5862	NPC317416
Remote Similarity	0.5862	NPC15611
Remote Similarity	0.5769	NPC218308
Remote Similarity	0.5667	NPC121921
Remote Similarity	0.5667	NPC294548
Remote Similarity	0.5667	NPC320763
Remote Similarity	0.5517	NPC320212
Remote Similarity	0.55	NPC149193
Remote Similarity	0.5333	NPC287980
Remote Similarity	0.5333	NPC319027
Remote Similarity	0.5333	NPC328364
Remote Similarity	0.5278	NPC135642
Remote Similarity	0.5172	NPC180436
Remote Similarity	0.5172	NPC38105
Remote Similarity	0.5172	NPC256696
Remote Similarity	0.5161	NPC100165
Remote Similarity	0.5161	NPC168211
Remote Similarity	0.5161	NPC203316
Remote Similarity	0.5135	NPC326266

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	0
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