NPASS drugs

Drug Information

Drug ID:	NPD8225
Drug Name:	Propylene Glycol
Molecular Formula:	C3H8O2
Canonical SMILES:	OCC(O)C
Standard InCHI:	"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3"
Standard InCHIKey:	DNIAPMSPPWPWGF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8225

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	167342
0.1-0.2	41636
0.2-0.3	2334
0.3-0.4	261
0.4-0.5	72
0.5-0.6	41
0.6-0.7	16
0.7-0.8	8
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

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	NPC262129
High Similarity	1.0	NPC114270
High Similarity	1.0	NPC181988
High Similarity	1.0	NPC609584
Intermediate Similarity	0.7778	NPC324556
Intermediate Similarity	0.7778	NPC565245
Intermediate Similarity	0.75	NPC157340
Intermediate Similarity	0.75	NPC611705
Intermediate Similarity	0.7143	NPC167387
Intermediate Similarity	0.7143	NPC163707
Intermediate Similarity	0.7143	NPC612034
Intermediate Similarity	0.7143	NPC264395
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	0.6364	NPC327569
Remote Similarity	0.6364	NPC13990
Remote Similarity	0.6364	NPC296071
Remote Similarity	0.625	NPC55484
Remote Similarity	0.625	NPC140389
Remote Similarity	0.625	NPC278310
Remote Similarity	0.625	NPC490682
Remote Similarity	0.625	NPC598612
Remote Similarity	0.5833	NPC209508
Remote Similarity	0.5833	NPC40277
Remote Similarity	0.5833	NPC38742
Remote Similarity	0.5556	NPC283633
Remote Similarity	0.5556	NPC311000
Remote Similarity	0.5556	NPC88839
Remote Similarity	0.5556	NPC190797
Remote Similarity	0.5556	NPC299484
Remote Similarity	0.5556	NPC49871
Remote Similarity	0.5556	NPC5953
Remote Similarity	0.5556	NPC26329
Remote Similarity	0.5556	NPC496702
Remote Similarity	0.5556	NPC572415
Remote Similarity	0.5455	NPC293908
Remote Similarity	0.5455	NPC192065
Remote Similarity	0.5455	NPC88887
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	NPC150219
Remote Similarity	0.5455	NPC127074
Remote Similarity	0.5455	NPC92507
Remote Similarity	0.5455	NPC97359
Remote Similarity	0.5455	NPC149070
Remote Similarity	0.5455	NPC220724
Remote Similarity	0.5455	NPC531115
Remote Similarity	0.5455	NPC604579
Remote Similarity	0.5455	NPC608455
Remote Similarity	0.5455	NPC609530
Remote Similarity	0.5455	NPC611920
Remote Similarity	0.5385	NPC300547
Remote Similarity	0.5385	NPC168290
Remote Similarity	0.5385	NPC64703
Remote Similarity	0.5385	NPC204200
Remote Similarity	0.5385	NPC585877

Drug Structure

External Identifiers

TTD
DrugBank	DB01839
ChEMBL	CHEMBL286398
IUPHAR/BPS
PharmaGKB
KEGG Drug	D00078
PubChem CID	0
ChEBI	16997
CAS Number	57-55-6

Drug Properties

Molecular Weight	76.05
ALogP	-0.9081
MLogP	1.57
XLogP	-0.748
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	40.46
RO5 Violation	0