NPASS drugs

Drug Information

Drug ID:	NPD8207
Drug Name:	Dihydroxyacetone
Molecular Formula:	C3H6O3
Canonical SMILES:	OCC(=O)CO
Standard InCHI:	InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
Standard InCHIKey:	RXKJFZQQPQGTFL-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8207

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	3409
0.1-0.2	19074
0.2-0.3	7296
0.3-0.4	803
0.4-0.5	212
0.5-0.6	78
0.6-0.7	15
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC82694
Intermediate Similarity	0.7857	NPC270334
Intermediate Similarity	0.7083	NPC236761
Remote Similarity	0.6786	NPC286233
Remote Similarity	0.6774	NPC261351
Remote Similarity	0.6774	NPC307739
Remote Similarity	0.6774	NPC76217
Remote Similarity	0.6667	NPC157340
Remote Similarity	0.6471	NPC159089
Remote Similarity	0.6429	NPC88887
Remote Similarity	0.6429	NPC165122
Remote Similarity	0.6129	NPC292641
Remote Similarity	0.6071	NPC114270
Remote Similarity	0.6071	NPC94144
Remote Similarity	0.6071	NPC87529
Remote Similarity	0.6	NPC320326
Remote Similarity	0.6	NPC5505
Remote Similarity	0.6	NPC311000
Remote Similarity	0.5926	NPC299484
Remote Similarity	0.5926	NPC219266
Remote Similarity	0.5897	NPC228782
Remote Similarity	0.5897	NPC313565
Remote Similarity	0.5897	NPC259982
Remote Similarity	0.5862	NPC140389
Remote Similarity	0.5806	NPC33415
Remote Similarity	0.5806	NPC301586
Remote Similarity	0.5789	NPC320331
Remote Similarity	0.5769	NPC163707
Remote Similarity	0.5714	NPC325165
Remote Similarity	0.5714	NPC191084
Remote Similarity	0.5714	NPC39977
Remote Similarity	0.5714	NPC168052
Remote Similarity	0.5714	NPC250870
Remote Similarity	0.5714	NPC307812
Remote Similarity	0.5641	NPC35661
Remote Similarity	0.5641	NPC322956
Remote Similarity	0.5641	NPC97444
Remote Similarity	0.5641	NPC325307
Remote Similarity	0.5641	NPC100742
Remote Similarity	0.5641	NPC121018
Remote Similarity	0.5641	NPC24751
Remote Similarity	0.5641	NPC19044
Remote Similarity	0.5641	NPC192402
Remote Similarity	0.56	NPC149567

Drug Structure

External Identifiers

TTD	DIB010016
DrugBank	DB01775
ChEMBL	CHEMBL1229937
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	16016
CAS Number	96-26-4

Drug Properties

Molecular Weight	90.03
ALogP	-1.588
MLogP	1.46
XLogP	-1.889
HDA	3
HBD	2
Rotatable Bonds	4
TPSA	57.53
RO5 Violation	0