NPASS drugs

Drug Information

Drug ID:	NPD8988
Drug Name:
Molecular Formula:	C6H12O
Canonical SMILES:	OC1CCCCC1
Standard InCHI:	"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2"
Standard InCHIKey:	HPXRVTGHNJAIIH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8988

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	162474
0.1-0.2	45646
0.2-0.3	3110
0.3-0.4	318
0.4-0.5	78
0.5-0.6	16
0.6-0.7	54
0.7-0.8	1
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
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	NPC325345
High Similarity	0.9	NPC252154
Intermediate Similarity	0.8333	NPC533035
Intermediate Similarity	0.8333	NPC608484
Intermediate Similarity	0.7	NPC113404
Remote Similarity	0.6667	NPC204820
Remote Similarity	0.6667	NPC324094
Remote Similarity	0.6667	NPC174171
Remote Similarity	0.6667	NPC250148
Remote Similarity	0.6667	NPC177694
Remote Similarity	0.6667	NPC30277
Remote Similarity	0.6667	NPC101488
Remote Similarity	0.6667	NPC180102
Remote Similarity	0.6667	NPC322467
Remote Similarity	0.6667	NPC21535
Remote Similarity	0.6667	NPC279148
Remote Similarity	0.6667	NPC321955
Remote Similarity	0.6667	NPC70312
Remote Similarity	0.6667	NPC25992
Remote Similarity	0.6667	NPC189674
Remote Similarity	0.6667	NPC265374
Remote Similarity	0.6667	NPC150770
Remote Similarity	0.6667	NPC140939
Remote Similarity	0.6667	NPC171437
Remote Similarity	0.6667	NPC214046
Remote Similarity	0.6667	NPC287301
Remote Similarity	0.6667	NPC276813
Remote Similarity	0.6667	NPC512897
Remote Similarity	0.6667	NPC514959
Remote Similarity	0.6667	NPC515988
Remote Similarity	0.6667	NPC516998
Remote Similarity	0.6667	NPC536228
Remote Similarity	0.6667	NPC540012
Remote Similarity	0.6667	NPC547524
Remote Similarity	0.6667	NPC552643
Remote Similarity	0.6667	NPC554779
Remote Similarity	0.6667	NPC576636
Remote Similarity	0.6667	NPC588085
Remote Similarity	0.6667	NPC595841
Remote Similarity	0.6667	NPC595892
Remote Similarity	0.6667	NPC596561
Remote Similarity	0.625	NPC57334
Remote Similarity	0.625	NPC216875
Remote Similarity	0.625	NPC197505
Remote Similarity	0.625	NPC216723
Remote Similarity	0.625	NPC27321
Remote Similarity	0.625	NPC300825
Remote Similarity	0.625	NPC175834
Remote Similarity	0.625	NPC276637
Remote Similarity	0.625	NPC66124
Remote Similarity	0.625	NPC227698
Remote Similarity	0.625	NPC88118
Remote Similarity	0.625	NPC72063
Remote Similarity	0.625	NPC16952
Remote Similarity	0.625	NPC110895
Remote Similarity	0.625	NPC556523
Remote Similarity	0.625	NPC584023
Remote Similarity	0.6	NPC159845
Remote Similarity	0.6	NPC265603
Remote Similarity	0.5882	NPC520208
Remote Similarity	0.5882	NPC575853
Remote Similarity	0.5833	NPC490483
Remote Similarity	0.5833	NPC504363
Remote Similarity	0.5625	NPC56505
Remote Similarity	0.5625	NPC197977
Remote Similarity	0.5625	NPC122962
Remote Similarity	0.5625	NPC530205
Remote Similarity	0.5385	NPC587980
Remote Similarity	0.5385	NPC594279
Remote Similarity	0.5294	NPC48932
Remote Similarity	0.5294	NPC154830
Remote Similarity	0.5294	NPC216969
Remote Similarity	0.5294	NPC37526
Remote Similarity	0.5294	NPC92728
Remote Similarity	0.5263	NPC538787

Drug Structure

External Identifiers

TTD	DNCL003364
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	7966
ChEBI
CAS Number

Drug Properties

Molecular Weight	100.09
ALogP	-1.9507
MLogP	2.01
XLogP	1.329
HDA	1
HBD	1
Rotatable Bonds	1
TPSA	20.23
RO5 Violation	0