NPASS drugs

Drug Information

Drug ID:	NPD8226
Drug Name:	Glycerin
Molecular Formula:	C3H8O3
Canonical SMILES:	OCC(CO)O
Standard InCHI:	"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2"
Standard InCHIKey:	PEDCQBHIVMGVHV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8226

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	189494
0.1-0.2	20745
0.2-0.3	1240
0.3-0.4	147
0.4-0.5	59
0.5-0.6	19
0.6-0.7	10
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	NPC157340
High Similarity	1.0	NPC611705
Intermediate Similarity	0.75	NPC262129
Intermediate Similarity	0.75	NPC114270
Intermediate Similarity	0.75	NPC181988
Intermediate Similarity	0.75	NPC609584
Remote Similarity	0.6667	NPC301586
Remote Similarity	0.6667	NPC57078
Remote Similarity	0.6667	NPC160772
Remote Similarity	0.6667	NPC317060
Remote Similarity	0.6667	NPC33415
Remote Similarity	0.6667	NPC225709
Remote Similarity	0.6667	NPC609617
Remote Similarity	0.6667	NPC610192
Remote Similarity	0.6	NPC324556
Remote Similarity	0.6	NPC565245
Remote Similarity	0.5455	NPC293908
Remote Similarity	0.5455	NPC192065
Remote Similarity	0.5455	NPC32920
Remote Similarity	0.5455	NPC66052
Remote Similarity	0.5455	NPC252553
Remote Similarity	0.5455	NPC197207
Remote Similarity	0.5455	NPC187058
Remote Similarity	0.5455	NPC251656
Remote Similarity	0.5455	NPC146631
Remote Similarity	0.5455	NPC86412
Remote Similarity	0.5455	NPC182541
Remote Similarity	0.5455	NPC127074
Remote Similarity	0.5455	NPC92507
Remote Similarity	0.5455	NPC149070
Remote Similarity	0.5455	NPC220724
Remote Similarity	0.5455	NPC604579
Remote Similarity	0.5455	NPC608455
Remote Similarity	0.5455	NPC609530
Remote Similarity	0.5455	NPC611920

Drug Structure

External Identifiers

TTD
DrugBank	DB04077
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	92.05
ALogP	-1.4081
MLogP	1.46
XLogP	-1.88
HDA	3
HBD	3
Rotatable Bonds	5
TPSA	60.69
RO5 Violation	0