NPASS drugs

Drug Information

Drug ID:	NPD8547
Drug Name:	Ether
Molecular Formula:	C4H10O
Canonical SMILES:	CCOCC
Standard InCHI:	InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
Standard InCHIKey:	RTZKZFJDLAIYFH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8547

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	9703
0.1-0.2	18199
0.2-0.3	2337
0.3-0.4	407
0.4-0.5	145
0.5-0.6	67
0.6-0.7	27
0.7-0.8	4
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8333	NPC43196
Intermediate Similarity	0.7895	NPC61373
Intermediate Similarity	0.7368	NPC327092
Intermediate Similarity	0.7143	NPC23508
Intermediate Similarity	0.7	NPC321400
Remote Similarity	0.6842	NPC328688
Remote Similarity	0.6818	NPC110107
Remote Similarity	0.6818	NPC318912
Remote Similarity	0.6818	NPC237965
Remote Similarity	0.6818	NPC184593
Remote Similarity	0.6667	NPC308490
Remote Similarity	0.6667	NPC83726
Remote Similarity	0.6522	NPC304786
Remote Similarity	0.6522	NPC41485
Remote Similarity	0.6522	NPC32280
Remote Similarity	0.6522	NPC3693
Remote Similarity	0.65	NPC171090
Remote Similarity	0.6364	NPC208021
Remote Similarity	0.6364	NPC30787
Remote Similarity	0.6364	NPC2419
Remote Similarity	0.625	NPC317724
Remote Similarity	0.625	NPC201132
Remote Similarity	0.625	NPC166804
Remote Similarity	0.625	NPC128335
Remote Similarity	0.625	NPC127134
Remote Similarity	0.619	NPC294703
Remote Similarity	0.6111	NPC2724
Remote Similarity	0.6087	NPC8368
Remote Similarity	0.6	NPC311000
Remote Similarity	0.6	NPC248233
Remote Similarity	0.6	NPC143211
Remote Similarity	0.6	NPC272307
Remote Similarity	0.5909	NPC110344
Remote Similarity	0.5909	NPC217229
Remote Similarity	0.5909	NPC37479
Remote Similarity	0.5909	NPC327597
Remote Similarity	0.5909	NPC88839
Remote Similarity	0.5909	NPC299484
Remote Similarity	0.5833	NPC35155
Remote Similarity	0.5789	NPC146289
Remote Similarity	0.5769	NPC281943
Remote Similarity	0.5769	NPC88135
Remote Similarity	0.5769	NPC317739
Remote Similarity	0.5769	NPC238135
Remote Similarity	0.5714	NPC163707
Remote Similarity	0.5714	NPC173862
Remote Similarity	0.5714	NPC37493
Remote Similarity	0.5652	NPC133819
Remote Similarity	0.5652	NPC8187
Remote Similarity	0.5652	NPC52403
Remote Similarity	0.5652	NPC39977
Remote Similarity	0.5652	NPC203105
Remote Similarity	0.56	NPC329496
Remote Similarity	0.56	NPC230452

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	74.07
ALogP	0.5513
MLogP	1.79
XLogP	0.866
HDA	1
HBD	0
Rotatable Bonds	4
TPSA	9.23
RO5 Violation	0