NPASS drugs

Drug Information

Drug ID:	NPD1462
Drug Name:	Tetradecyl Sulfuric Acid
Molecular Formula:	C14H30O4S
Canonical SMILES:	CCCCC(CCC(OS(=O)(=O)O)CC(C)C)CC
Standard InCHI:	InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)
Standard InCHIKey:	GROJOWHVXQYQGN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1462

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	174
0.1-0.2	5587
0.2-0.3	13600
0.3-0.4	8235
0.4-0.5	2884
0.5-0.6	360
0.6-0.7	40
0.7-0.8	5
0.8-0.85	2
0.85-0.9	3
0.9-0.95	0
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8974	NPC469712
High Similarity	0.8974	NPC469714
High Similarity	0.8974	NPC473568
Intermediate Similarity	0.814	NPC474125
Intermediate Similarity	0.814	NPC474126
Intermediate Similarity	0.7436	NPC272426
Intermediate Similarity	0.7381	NPC177022
Intermediate Similarity	0.7073	NPC474120
Intermediate Similarity	0.7073	NPC474089
Intermediate Similarity	0.7045	NPC221022
Remote Similarity	0.6875	NPC473914
Remote Similarity	0.6809	NPC144891
Remote Similarity	0.6744	NPC328441
Remote Similarity	0.6735	NPC223468
Remote Similarity	0.6735	NPC176309
Remote Similarity	0.6735	NPC147343
Remote Similarity	0.6735	NPC287550
Remote Similarity	0.6735	NPC198540
Remote Similarity	0.6735	NPC84030
Remote Similarity	0.6667	NPC283682
Remote Similarity	0.6667	NPC215358
Remote Similarity	0.6538	NPC307022
Remote Similarity	0.6522	NPC469759
Remote Similarity	0.6522	NPC160261
Remote Similarity	0.6429	NPC66124
Remote Similarity	0.6429	NPC1748
Remote Similarity	0.6429	NPC72324
Remote Similarity	0.6429	NPC319034
Remote Similarity	0.6429	NPC193062
Remote Similarity	0.6364	NPC474914
Remote Similarity	0.6364	NPC474392
Remote Similarity	0.6327	NPC240994
Remote Similarity	0.6296	NPC161473
Remote Similarity	0.6275	NPC314087
Remote Similarity	0.6275	NPC13105
Remote Similarity	0.6226	NPC291724
Remote Similarity	0.6226	NPC251335
Remote Similarity	0.6226	NPC274261
Remote Similarity	0.62	NPC77550
Remote Similarity	0.62	NPC87439
Remote Similarity	0.62	NPC108441
Remote Similarity	0.619	NPC122962
Remote Similarity	0.619	NPC267243
Remote Similarity	0.6154	NPC474048
Remote Similarity	0.614	NPC322148
Remote Similarity	0.614	NPC119425
Remote Similarity	0.6136	NPC97967
Remote Similarity	0.6087	NPC316546
Remote Similarity	0.6071	NPC471269
Remote Similarity	0.6	NPC61665
Remote Similarity	0.5968	NPC477603
Remote Similarity	0.5965	NPC24443
Remote Similarity	0.5952	NPC112242
Remote Similarity	0.5952	NPC163556
Remote Similarity	0.5952	NPC24506
Remote Similarity	0.5952	NPC225783
Remote Similarity	0.5952	NPC185041
Remote Similarity	0.5952	NPC236797
Remote Similarity	0.5952	NPC147096
Remote Similarity	0.5932	NPC475821
Remote Similarity	0.5926	NPC314084
Remote Similarity	0.5926	NPC474331
Remote Similarity	0.5909	NPC126642
Remote Similarity	0.5909	NPC139569
Remote Similarity	0.5893	NPC53209
Remote Similarity	0.5882	NPC314679
Remote Similarity	0.5862	NPC291147
Remote Similarity	0.5814	NPC126915
Remote Similarity	0.58	NPC287331
Remote Similarity	0.58	NPC302939
Remote Similarity	0.5789	NPC84824
Remote Similarity	0.5789	NPC283655
Remote Similarity	0.5789	NPC67508
Remote Similarity	0.5789	NPC89069
Remote Similarity	0.5789	NPC277917
Remote Similarity	0.5789	NPC166894
Remote Similarity	0.5789	NPC178223
Remote Similarity	0.5781	NPC475172
Remote Similarity	0.5769	NPC249754
Remote Similarity	0.5769	NPC14552
Remote Similarity	0.5763	NPC475515
Remote Similarity	0.5763	NPC47663
Remote Similarity	0.5763	NPC87296
Remote Similarity	0.5763	NPC215671
Remote Similarity	0.5741	NPC305182
Remote Similarity	0.5741	NPC142103
Remote Similarity	0.5738	NPC172622
Remote Similarity	0.5735	NPC470630
Remote Similarity	0.5714	NPC110884
Remote Similarity	0.569	NPC170780
Remote Similarity	0.5686	NPC313795
Remote Similarity	0.5686	NPC55023
Remote Similarity	0.5686	NPC62014
Remote Similarity	0.5682	NPC205141
Remote Similarity	0.5682	NPC185538
Remote Similarity	0.5682	NPC139131
Remote Similarity	0.5682	NPC181516
Remote Similarity	0.5682	NPC272998
Remote Similarity	0.5682	NPC152759
Remote Similarity	0.5682	NPC291158
Remote Similarity	0.5682	NPC12231
Remote Similarity	0.5672	NPC478103
Remote Similarity	0.5667	NPC185116
Remote Similarity	0.5667	NPC472019
Remote Similarity	0.5667	NPC226602
Remote Similarity	0.5667	NPC472020
Remote Similarity	0.5667	NPC475968
Remote Similarity	0.5667	NPC122239
Remote Similarity	0.5667	NPC125506
Remote Similarity	0.5667	NPC470363
Remote Similarity	0.566	NPC477878
Remote Similarity	0.566	NPC324793
Remote Similarity	0.5645	NPC474552
Remote Similarity	0.5625	NPC471282
Remote Similarity	0.56	NPC82843

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	294.19
ALogP	-0.5753
MLogP	2.45
XLogP	4.802
HDA	4
HBD	1
Rotatable Bonds	16
TPSA	71.98
RO5 Violation	1