NPASS drugs

Drug Information

Drug ID:	NPD1686
Drug Name:	Uridine Triacetate
Molecular Formula:	C15H18N2O9
Canonical SMILES:	CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ccc(nc1=O)O)COC(=O)C
Standard InCHI:	InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1
Standard InCHIKey:	AUFUWRKPQLGTGF-FMKGYKFTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1686

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	48
0.1-0.2	2511
0.2-0.3	20037
0.3-0.4	7188
0.4-0.5	966
0.5-0.6	94
0.6-0.7	18
0.7-0.8	20
0.8-0.85	6
0.85-0.9	2
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	0.8636	NPC89051
High Similarity	0.8636	NPC43246
Intermediate Similarity	0.8295	NPC106780
Intermediate Similarity	0.8191	NPC36985
Intermediate Similarity	0.8191	NPC17892
Intermediate Similarity	0.8152	NPC171116
Intermediate Similarity	0.8105	NPC73765
Intermediate Similarity	0.8105	NPC283698
Intermediate Similarity	0.7957	NPC315063
Intermediate Similarity	0.7935	NPC163352
Intermediate Similarity	0.7935	NPC210456
Intermediate Similarity	0.7872	NPC324390
Intermediate Similarity	0.7789	NPC320249
Intermediate Similarity	0.7789	NPC322594
Intermediate Similarity	0.7766	NPC109188
Intermediate Similarity	0.7609	NPC71339
Intermediate Similarity	0.7609	NPC112842
Intermediate Similarity	0.7524	NPC155087
Intermediate Similarity	0.7524	NPC149843
Intermediate Similarity	0.75	NPC329277
Intermediate Similarity	0.7374	NPC317639
Intermediate Similarity	0.7273	NPC318166
Intermediate Similarity	0.7273	NPC324516
Intermediate Similarity	0.7245	NPC327344
Intermediate Similarity	0.7222	NPC329077
Intermediate Similarity	0.701	NPC190334
Intermediate Similarity	0.701	NPC62927
Intermediate Similarity	0.7009	NPC284651
Remote Similarity	0.6957	NPC325902
Remote Similarity	0.6807	NPC315058
Remote Similarity	0.678	NPC325750
Remote Similarity	0.6762	NPC328914
Remote Similarity	0.6731	NPC328779
Remote Similarity	0.6701	NPC229249
Remote Similarity	0.6699	NPC6166
Remote Similarity	0.6699	NPC226769
Remote Similarity	0.6699	NPC280946
Remote Similarity	0.6639	NPC313962
Remote Similarity	0.6635	NPC120887
Remote Similarity	0.6633	NPC325723
Remote Similarity	0.6476	NPC90240
Remote Similarity	0.6442	NPC329384
Remote Similarity	0.6436	NPC328806
Remote Similarity	0.6348	NPC478024
Remote Similarity	0.6327	NPC319753
Remote Similarity	0.617	NPC315806
Remote Similarity	0.5944	NPC316244
Remote Similarity	0.5923	NPC318142
Remote Similarity	0.5917	NPC313813
Remote Similarity	0.5806	NPC245534
Remote Similarity	0.5773	NPC192521
Remote Similarity	0.5714	NPC475758
Remote Similarity	0.567	NPC126186
Remote Similarity	0.5664	NPC475791
Remote Similarity	0.5664	NPC13175

Drug Structure

NPD1686 OpenBabel08211701082D 27 28 0 0 1 0 0 0 0 0999 V2000 -0.3664 2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -2.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 3.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 1.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 -1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 4.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0255 1.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 3.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -0.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 17 1 0 0 0 0 6 23 1 0 0 0 0 7 18 2 0 0 0 0 7 23 1 0 0 0 0 8 19 2 0 0 0 0 8 24 1 0 0 0 0 9 20 2 0 0 0 0 9 25 1 0 0 0 0 10 6 1 1 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 6 0 0 0 13 14 1 0 0 0 0 13 25 1 6 0 0 0 14 17 1 1 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002669
DrugBank	DB09144
ChEMBL	CHEMBL2107381
IUPHAR/BPS
PharmaGKB
KEGG Drug	D09985
PubChem CID	20058
ChEBI	90914
CAS Number	4105-38-8

Drug Properties

Molecular Weight	370.10
ALogP	-1.4092
MLogP	1.9
XLogP	-0.42
HDA	11
HBD	1
Rotatable Bonds	12
TPSA	141.03
RO5 Violation	1