NPASS drugs

Drug Information

Drug ID:	NPD8549
Drug Name:
Molecular Formula:	C4H10O4
Canonical SMILES:	OCC(C(CO)O)O
Standard InCHI:	InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
Standard InCHIKey:	UNXHWFMMPAWVPI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8549

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	1931
0.1-0.2	16434
0.2-0.3	9717
0.3-0.4	2171
0.4-0.5	406
0.5-0.6	126
0.6-0.7	75
0.7-0.8	14
0.8-0.85	8
0.85-0.9	5
0.9-0.95	0
0.95-1	3

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	1.0	NPC33415
High Similarity	1.0	NPC301586
High Similarity	0.9615	NPC320326
High Similarity	0.8966	NPC182541
High Similarity	0.8966	NPC149070
High Similarity	0.8966	NPC197207
High Similarity	0.8966	NPC187058
High Similarity	0.8966	NPC127074
Intermediate Similarity	0.8462	NPC157340
Intermediate Similarity	0.8148	NPC140389
Intermediate Similarity	0.8148	NPC88887
Intermediate Similarity	0.8125	NPC325034
Intermediate Similarity	0.8125	NPC192065
Intermediate Similarity	0.8125	NPC86412
Intermediate Similarity	0.8125	NPC293908
Intermediate Similarity	0.8125	NPC66052
Intermediate Similarity	0.7778	NPC114270
Intermediate Similarity	0.7692	NPC219266
Intermediate Similarity	0.7188	NPC321170
Intermediate Similarity	0.7188	NPC31433
Intermediate Similarity	0.7188	NPC266566
Intermediate Similarity	0.7143	NPC245688
Intermediate Similarity	0.7037	NPC299484
Intermediate Similarity	0.7027	NPC111882
Intermediate Similarity	0.7027	NPC99573
Intermediate Similarity	0.7027	NPC88278
Intermediate Similarity	0.7027	NPC227707
Intermediate Similarity	0.7027	NPC102981
Intermediate Similarity	0.7027	NPC266553
Intermediate Similarity	0.7	NPC272307
Remote Similarity	0.6923	NPC236761
Remote Similarity	0.6897	NPC232554
Remote Similarity	0.6842	NPC35661
Remote Similarity	0.6786	NPC39977
Remote Similarity	0.6765	NPC227267
Remote Similarity	0.6667	NPC259982
Remote Similarity	0.6667	NPC252154
Remote Similarity	0.6667	NPC317060
Remote Similarity	0.6667	NPC291502
Remote Similarity	0.6667	NPC560
Remote Similarity	0.6667	NPC228782
Remote Similarity	0.6667	NPC294703
Remote Similarity	0.6667	NPC86191
Remote Similarity	0.6667	NPC213159
Remote Similarity	0.6667	NPC317182
Remote Similarity	0.6667	NPC128335
Remote Similarity	0.6667	NPC298699
Remote Similarity	0.6667	NPC313565
Remote Similarity	0.6667	NPC134252
Remote Similarity	0.6667	NPC320189
Remote Similarity	0.6552	NPC87529
Remote Similarity	0.6552	NPC199270
Remote Similarity	0.6552	NPC94144
Remote Similarity	0.65	NPC29721
Remote Similarity	0.65	NPC70756
Remote Similarity	0.65	NPC320240
Remote Similarity	0.641	NPC24751
Remote Similarity	0.641	NPC19044
Remote Similarity	0.641	NPC100742
Remote Similarity	0.641	NPC121018
Remote Similarity	0.641	NPC97444
Remote Similarity	0.641	NPC192402
Remote Similarity	0.6389	NPC313405
Remote Similarity	0.6389	NPC5505
Remote Similarity	0.6341	NPC207656
Remote Similarity	0.6341	NPC270088
Remote Similarity	0.6341	NPC107091
Remote Similarity	0.6333	NPC304786
Remote Similarity	0.6333	NPC190797
Remote Similarity	0.6333	NPC213764
Remote Similarity	0.6296	NPC163707
Remote Similarity	0.625	NPC325345
Remote Similarity	0.625	NPC159845
Remote Similarity	0.625	NPC238135
Remote Similarity	0.6207	NPC52403
Remote Similarity	0.619	NPC69445
Remote Similarity	0.619	NPC289758
Remote Similarity	0.619	NPC21209
Remote Similarity	0.619	NPC176017
Remote Similarity	0.619	NPC92246
Remote Similarity	0.619	NPC255377
Remote Similarity	0.619	NPC73906
Remote Similarity	0.619	NPC199857
Remote Similarity	0.619	NPC165846
Remote Similarity	0.619	NPC285364
Remote Similarity	0.6154	NPC149567
Remote Similarity	0.6154	NPC320331
Remote Similarity	0.6129	NPC329496
Remote Similarity	0.6129	NPC230452
Remote Similarity	0.6129	NPC317724
Remote Similarity	0.6111	NPC168052
Remote Similarity	0.6111	NPC191084
Remote Similarity	0.6111	NPC250870
Remote Similarity	0.6061	NPC270334
Remote Similarity	0.6061	NPC110884
Remote Similarity	0.6047	NPC88638
Remote Similarity	0.6047	NPC321087
Remote Similarity	0.6047	NPC230789
Remote Similarity	0.6047	NPC314613
Remote Similarity	0.6047	NPC252918
Remote Similarity	0.6047	NPC277475
Remote Similarity	0.6	NPC237965
Remote Similarity	0.6	NPC318912
Remote Similarity	0.6	NPC256186
Remote Similarity	0.6	NPC23071
Remote Similarity	0.5952	NPC242655
Remote Similarity	0.5952	NPC62014
Remote Similarity	0.5952	NPC38891
Remote Similarity	0.5946	NPC159089
Remote Similarity	0.5926	NPC311000
Remote Similarity	0.5909	NPC247546
Remote Similarity	0.5909	NPC172086
Remote Similarity	0.5909	NPC112363
Remote Similarity	0.5909	NPC14144
Remote Similarity	0.5897	NPC222792
Remote Similarity	0.5897	NPC316217
Remote Similarity	0.5882	NPC198126
Remote Similarity	0.5862	NPC88839
Remote Similarity	0.5862	NPC110344
Remote Similarity	0.5806	NPC82694
Remote Similarity	0.5806	NPC275462
Remote Similarity	0.5789	NPC174396
Remote Similarity	0.5778	NPC299781
Remote Similarity	0.5778	NPC61270
Remote Similarity	0.5778	NPC328954
Remote Similarity	0.5778	NPC325822
Remote Similarity	0.5778	NPC157193
Remote Similarity	0.5778	NPC282143
Remote Similarity	0.5778	NPC42503
Remote Similarity	0.5778	NPC82512
Remote Similarity	0.5758	NPC52362
Remote Similarity	0.5714	NPC267243
Remote Similarity	0.5714	NPC261351
Remote Similarity	0.5714	NPC76217
Remote Similarity	0.5714	NPC307739
Remote Similarity	0.5714	NPC122962
Remote Similarity	0.5676	NPC325165
Remote Similarity	0.5652	NPC321394
Remote Similarity	0.5652	NPC322158
Remote Similarity	0.5652	NPC329128
Remote Similarity	0.5652	NPC326283
Remote Similarity	0.5652	NPC323574

Drug Structure

External Identifiers

TTD	DIB010245
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	8998
ChEBI
CAS Number

Drug Properties

Molecular Weight	122.06
ALogP	-1.9188
MLogP	1.46
XLogP	-2.552
HDA	4
HBD	4
Rotatable Bonds	7
TPSA	80.92
RO5 Violation	0