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 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	671
0.1-0.2	15189
0.2-0.3	10506
0.3-0.4	3692
0.4-0.5	608
0.5-0.6	132
0.6-0.7	60
0.7-0.8	26
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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
High Similarity	1.0	NPC325345
High Similarity	0.8519	NPC560
Intermediate Similarity	0.8276	NPC110884
Intermediate Similarity	0.8148	NPC213764
Intermediate Similarity	0.8148	NPC232554
Intermediate Similarity	0.8148	NPC275462
Intermediate Similarity	0.7931	NPC159845
Intermediate Similarity	0.7857	NPC252154
Intermediate Similarity	0.7778	NPC245688
Intermediate Similarity	0.7742	NPC267243
Intermediate Similarity	0.7742	NPC122962
Intermediate Similarity	0.75	NPC193062
Intermediate Similarity	0.75	NPC319034
Intermediate Similarity	0.75	NPC1748
Intermediate Similarity	0.75	NPC72324
Intermediate Similarity	0.75	NPC66124
Intermediate Similarity	0.7407	NPC39977
Intermediate Similarity	0.7407	NPC52403
Intermediate Similarity	0.7333	NPC279895
Intermediate Similarity	0.7143	NPC199270
Intermediate Similarity	0.7059	NPC86412
Intermediate Similarity	0.7059	NPC97967
Intermediate Similarity	0.7059	NPC192065
Intermediate Similarity	0.7059	NPC325034
Intermediate Similarity	0.7059	NPC293908
Intermediate Similarity	0.7059	NPC66052
Intermediate Similarity	0.7037	NPC299484
Intermediate Similarity	0.7027	NPC88278
Intermediate Similarity	0.7027	NPC227707
Intermediate Similarity	0.7027	NPC99573
Intermediate Similarity	0.7027	NPC111882
Intermediate Similarity	0.7027	NPC102981
Remote Similarity	0.6897	NPC88887
Remote Similarity	0.6875	NPC24506
Remote Similarity	0.6875	NPC112242
Remote Similarity	0.6875	NPC147096
Remote Similarity	0.6875	NPC163556
Remote Similarity	0.6875	NPC185041
Remote Similarity	0.6875	NPC225783
Remote Similarity	0.6875	NPC236797
Remote Similarity	0.6857	NPC474392
Remote Similarity	0.6857	NPC474914
Remote Similarity	0.6667	NPC149070
Remote Similarity	0.6667	NPC127074
Remote Similarity	0.6667	NPC294703
Remote Similarity	0.6667	NPC126915
Remote Similarity	0.6667	NPC187058
Remote Similarity	0.6667	NPC197207
Remote Similarity	0.6667	NPC182541
Remote Similarity	0.6579	NPC266553
Remote Similarity	0.65	NPC144891
Remote Similarity	0.6471	NPC181516
Remote Similarity	0.6471	NPC291158
Remote Similarity	0.6471	NPC152759
Remote Similarity	0.6471	NPC185538
Remote Similarity	0.6471	NPC272998
Remote Similarity	0.6471	NPC12231
Remote Similarity	0.6471	NPC205141
Remote Similarity	0.6471	NPC139131
Remote Similarity	0.6452	NPC39869
Remote Similarity	0.6452	NPC276332
Remote Similarity	0.6452	NPC320326
Remote Similarity	0.6429	NPC219266
Remote Similarity	0.6341	NPC207656
Remote Similarity	0.6341	NPC107091
Remote Similarity	0.6341	NPC240994
Remote Similarity	0.6333	NPC190797
Remote Similarity	0.6333	NPC140389
Remote Similarity	0.6316	NPC471282
Remote Similarity	0.6296	NPC163707
Remote Similarity	0.6286	NPC227267
Remote Similarity	0.6286	NPC283682
Remote Similarity	0.625	NPC301586
Remote Similarity	0.625	NPC52362
Remote Similarity	0.625	NPC33415
Remote Similarity	0.6154	NPC160261
Remote Similarity	0.6154	NPC469759
Remote Similarity	0.6111	NPC317203
Remote Similarity	0.6098	NPC320240
Remote Similarity	0.6098	NPC70756
Remote Similarity	0.6047	NPC84030
Remote Similarity	0.6047	NPC88638
Remote Similarity	0.6047	NPC314613
Remote Similarity	0.6047	NPC198540
Remote Similarity	0.6047	NPC223468
Remote Similarity	0.6047	NPC176309
Remote Similarity	0.6047	NPC287550
Remote Similarity	0.6047	NPC147343
Remote Similarity	0.6	NPC157340
Remote Similarity	0.6	NPC114270
Remote Similarity	0.6	NPC256186
Remote Similarity	0.6	NPC23071
Remote Similarity	0.5946	NPC61665
Remote Similarity	0.5926	NPC311000
Remote Similarity	0.5909	NPC314087
Remote Similarity	0.5862	NPC110344
Remote Similarity	0.5862	NPC88839
Remote Similarity	0.5854	NPC46248
Remote Similarity	0.5854	NPC249801
Remote Similarity	0.5814	NPC73906
Remote Similarity	0.5814	NPC176017
Remote Similarity	0.5814	NPC69445
Remote Similarity	0.5814	NPC255377
Remote Similarity	0.5814	NPC165846
Remote Similarity	0.5814	NPC92246
Remote Similarity	0.5814	NPC21209
Remote Similarity	0.5814	NPC289758
Remote Similarity	0.5814	NPC199857
Remote Similarity	0.5814	NPC285364
Remote Similarity	0.5789	NPC177022
Remote Similarity	0.5789	NPC74352
Remote Similarity	0.5778	NPC61270
Remote Similarity	0.5778	NPC325822
Remote Similarity	0.5714	NPC236761
Remote Similarity	0.5714	NPC29721
Remote Similarity	0.5682	NPC277475
Remote Similarity	0.5682	NPC321087
Remote Similarity	0.5625	NPC474048

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