NPASS drugs

Drug Information

Drug ID:	NPD8201
Drug Name:	Propionic Acid
Molecular Formula:	C3H6O2
Canonical SMILES:	CCC(=O)O
Standard InCHI:	"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)"
Standard InCHIKey:	XBDQKXXYIPTUBI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8201

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	182480
0.1-0.2	23895
0.2-0.3	3975
0.3-0.4	953
0.4-0.5	322
0.5-0.6	49
0.6-0.7	19
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC181153
Remote Similarity	0.6667	NPC230726
Remote Similarity	0.6667	NPC607934
Remote Similarity	0.6429	NPC104195
Remote Similarity	0.6429	NPC611712
Remote Similarity	0.6429	NPC146423
Remote Similarity	0.6364	NPC68873
Remote Similarity	0.6154	NPC611729
Remote Similarity	0.6154	NPC236709
Remote Similarity	0.6154	NPC601802
Remote Similarity	0.6154	NPC328569
Remote Similarity	0.6154	NPC101
Remote Similarity	0.6154	NPC318405
Remote Similarity	0.6154	NPC604184
Remote Similarity	0.6154	NPC611739
Remote Similarity	0.6	NPC250870
Remote Similarity	0.6	NPC490959
Remote Similarity	0.6	NPC191084
Remote Similarity	0.6	NPC610180
Remote Similarity	0.6	NPC609162
Remote Similarity	0.5714	NPC9294
Remote Similarity	0.5714	NPC307739
Remote Similarity	0.5714	NPC116709
Remote Similarity	0.5714	NPC76217
Remote Similarity	0.5714	NPC212144
Remote Similarity	0.5714	NPC21290
Remote Similarity	0.5714	NPC272614
Remote Similarity	0.5714	NPC7208
Remote Similarity	0.5714	NPC178595
Remote Similarity	0.5714	NPC605942
Remote Similarity	0.5714	NPC607709
Remote Similarity	0.5714	NPC609616
Remote Similarity	0.5714	NPC611841
Remote Similarity	0.5625	NPC93479
Remote Similarity	0.5625	NPC65651
Remote Similarity	0.5625	NPC57729
Remote Similarity	0.5625	NPC174368
Remote Similarity	0.5625	NPC86083
Remote Similarity	0.5625	NPC66043
Remote Similarity	0.5625	NPC243043
Remote Similarity	0.5625	NPC150450
Remote Similarity	0.5625	NPC210672
Remote Similarity	0.5625	NPC155505
Remote Similarity	0.5625	NPC249126
Remote Similarity	0.5625	NPC600824
Remote Similarity	0.5385	NPC3343
Remote Similarity	0.5385	NPC604138
Remote Similarity	0.5385	NPC307812
Remote Similarity	0.5385	NPC607329
Remote Similarity	0.5333	NPC61066
Remote Similarity	0.5333	NPC82107
Remote Similarity	0.5333	NPC308418
Remote Similarity	0.5333	NPC60675
Remote Similarity	0.5333	NPC64022
Remote Similarity	0.5333	NPC151140
Remote Similarity	0.5333	NPC323588
Remote Similarity	0.5333	NPC122768
Remote Similarity	0.5333	NPC323037
Remote Similarity	0.5333	NPC95952
Remote Similarity	0.5333	NPC297363
Remote Similarity	0.5333	NPC217809
Remote Similarity	0.5333	NPC588015
Remote Similarity	0.5333	NPC589713
Remote Similarity	0.5333	NPC598169
Remote Similarity	0.5333	NPC604865
Remote Similarity	0.5294	NPC15061
Remote Similarity	0.5294	NPC67968
Remote Similarity	0.5294	NPC129085
Remote Similarity	0.5294	NPC25056

Drug Structure

External Identifiers

TTD
DrugBank	DB03766
ChEMBL	CHEMBL14021
IUPHAR/BPS
PharmaGKB
KEGG Drug	D02310
PubChem CID	0
ChEBI	30768
CAS Number	1979/9/4

Drug Properties

Molecular Weight	74.04
ALogP	-0.1537
MLogP	1.57
XLogP	0.173
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0