NPASS drugs

Drug Information

Drug ID:	NPD8616
Drug Name:
Molecular Formula:	C4H8O2
Canonical SMILES:	[O-]C(=O)CCC
Standard InCHI:	"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1"
Standard InCHIKey:	FERIUCNNQQJTOY-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8616

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	182111
0.1-0.2	27600
0.2-0.3	1723
0.3-0.4	148
0.4-0.5	101
0.5-0.6	38
0.6-0.7	10
0.7-0.8	1
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	NPC149193
Intermediate Similarity	0.7333	NPC281669
Remote Similarity	0.6875	NPC25054
Remote Similarity	0.6875	NPC533204
Remote Similarity	0.6875	NPC536295
Remote Similarity	0.6471	NPC189803
Remote Similarity	0.6471	NPC248139
Remote Similarity	0.6471	NPC7818
Remote Similarity	0.6154	NPC238637
Remote Similarity	0.6111	NPC332988
Remote Similarity	0.6	NPC320914
Remote Similarity	0.6	NPC260610
Remote Similarity	0.5882	NPC49200
Remote Similarity	0.5882	NPC321679
Remote Similarity	0.5789	NPC305846
Remote Similarity	0.5789	NPC325455
Remote Similarity	0.5714	NPC169697
Remote Similarity	0.5625	NPC320982
Remote Similarity	0.5556	NPC325397
Remote Similarity	0.5556	NPC281694
Remote Similarity	0.5556	NPC214608
Remote Similarity	0.5556	NPC320684
Remote Similarity	0.5556	NPC323458
Remote Similarity	0.5556	NPC317226
Remote Similarity	0.5556	NPC22821
Remote Similarity	0.55	NPC323387
Remote Similarity	0.55	NPC76899
Remote Similarity	0.55	NPC296258
Remote Similarity	0.55	NPC151453
Remote Similarity	0.55	NPC154185
Remote Similarity	0.55	NPC184924
Remote Similarity	0.55	NPC56913
Remote Similarity	0.55	NPC155904
Remote Similarity	0.55	NPC209971
Remote Similarity	0.55	NPC315459
Remote Similarity	0.55	NPC76443
Remote Similarity	0.55	NPC279028
Remote Similarity	0.55	NPC317757
Remote Similarity	0.55	NPC208620
Remote Similarity	0.55	NPC67462
Remote Similarity	0.55	NPC261081
Remote Similarity	0.55	NPC193771
Remote Similarity	0.55	NPC301583
Remote Similarity	0.55	NPC201182
Remote Similarity	0.55	NPC286657
Remote Similarity	0.55	NPC156630
Remote Similarity	0.5294	NPC319195
Remote Similarity	0.5294	NPC327658
Remote Similarity	0.5294	NPC318915
Remote Similarity	0.5238	NPC172343

Drug Structure

External Identifiers

TTD	DCL001100
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5222465
ChEBI
CAS Number

Drug Properties

Molecular Weight	87.04
ALogP	-1.1195
MLogP	1.68
XLogP	0.261
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	40.13
RO5 Violation	0