NPASS drugs

Drug Information

Drug ID:	NPD8989
Drug Name:
Molecular Formula:	C6H12O2
Canonical SMILES:	CCC(OC(=O)C)C
Standard InCHI:	InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
Standard InCHIKey:	DCKVNWZUADLDEH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8989

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	2069
0.1-0.2	16758
0.2-0.3	9226
0.3-0.4	2148
0.4-0.5	461
0.5-0.6	145
0.6-0.7	48
0.7-0.8	20
0.8-0.85	8
0.85-0.9	4
0.9-0.95	2
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	NPC127134
High Similarity	0.9231	NPC88135
High Similarity	0.9167	NPC110107
High Similarity	0.88	NPC32280
High Similarity	0.88	NPC41485
High Similarity	0.88	NPC3693
High Similarity	0.875	NPC23508
Intermediate Similarity	0.8462	NPC166804
Intermediate Similarity	0.8462	NPC201132
Intermediate Similarity	0.8276	NPC281883
Intermediate Similarity	0.8148	NPC248233
Intermediate Similarity	0.8148	NPC143211
Intermediate Similarity	0.8077	NPC35155
Intermediate Similarity	0.8	NPC203105
Intermediate Similarity	0.8	NPC8187
Intermediate Similarity	0.7931	NPC5934
Intermediate Similarity	0.7857	NPC317739
Intermediate Similarity	0.7857	NPC281943
Intermediate Similarity	0.7586	NPC127696
Intermediate Similarity	0.75	NPC37493
Intermediate Similarity	0.7419	NPC217218
Intermediate Similarity	0.7407	NPC28246
Intermediate Similarity	0.7333	NPC265882
Intermediate Similarity	0.7333	NPC21374
Intermediate Similarity	0.7308	NPC208021
Intermediate Similarity	0.7273	NPC103612
Intermediate Similarity	0.7273	NPC321699
Intermediate Similarity	0.7273	NPC24967
Intermediate Similarity	0.7143	NPC211250
Intermediate Similarity	0.7097	NPC40965
Intermediate Similarity	0.7097	NPC12904
Intermediate Similarity	0.7083	NPC137050
Intermediate Similarity	0.7037	NPC8368
Intermediate Similarity	0.7	NPC312003
Intermediate Similarity	0.7	NPC232172
Remote Similarity	0.697	NPC325165
Remote Similarity	0.6875	NPC178643
Remote Similarity	0.6875	NPC168714
Remote Similarity	0.6875	NPC41007
Remote Similarity	0.6875	NPC322892
Remote Similarity	0.6875	NPC286695
Remote Similarity	0.6875	NPC35371
Remote Similarity	0.6875	NPC108238
Remote Similarity	0.6774	NPC302611
Remote Similarity	0.6667	NPC63354
Remote Similarity	0.6667	NPC286498
Remote Similarity	0.6667	NPC55956
Remote Similarity	0.6667	NPC140229
Remote Similarity	0.6667	NPC154396
Remote Similarity	0.6667	NPC234005
Remote Similarity	0.6667	NPC231957
Remote Similarity	0.6667	NPC94368
Remote Similarity	0.6667	NPC2419
Remote Similarity	0.6538	NPC260610
Remote Similarity	0.6471	NPC301398
Remote Similarity	0.6471	NPC223374
Remote Similarity	0.6471	NPC191084
Remote Similarity	0.6471	NPC168052
Remote Similarity	0.6471	NPC250870
Remote Similarity	0.6471	NPC155872
Remote Similarity	0.6471	NPC86545
Remote Similarity	0.6471	NPC196442
Remote Similarity	0.6452	NPC180423
Remote Similarity	0.6364	NPC99700
Remote Similarity	0.6333	NPC272307
Remote Similarity	0.6286	NPC80641
Remote Similarity	0.6286	NPC154642
Remote Similarity	0.6286	NPC65353
Remote Similarity	0.6286	NPC80396
Remote Similarity	0.6286	NPC5505
Remote Similarity	0.6154	NPC176500
Remote Similarity	0.6154	NPC43196
Remote Similarity	0.6154	NPC325102
Remote Similarity	0.6154	NPC173862
Remote Similarity	0.6129	NPC159398
Remote Similarity	0.6111	NPC128996
Remote Similarity	0.6111	NPC14608
Remote Similarity	0.6061	NPC76217
Remote Similarity	0.6061	NPC307739
Remote Similarity	0.6	NPC230726
Remote Similarity	0.6	NPC289344
Remote Similarity	0.6	NPC314668
Remote Similarity	0.6	NPC149209
Remote Similarity	0.5946	NPC226511
Remote Similarity	0.5946	NPC316546
Remote Similarity	0.5938	NPC270334
Remote Similarity	0.5926	NPC61373
Remote Similarity	0.5862	NPC184593
Remote Similarity	0.5854	NPC51329
Remote Similarity	0.5854	NPC287231
Remote Similarity	0.5854	NPC47363
Remote Similarity	0.5854	NPC273545
Remote Similarity	0.5833	NPC233231
Remote Similarity	0.5833	NPC1591
Remote Similarity	0.5806	NPC283626
Remote Similarity	0.5789	NPC225963
Remote Similarity	0.5789	NPC222792
Remote Similarity	0.5789	NPC80234
Remote Similarity	0.5789	NPC474205
Remote Similarity	0.5789	NPC81263
Remote Similarity	0.5789	NPC316217
Remote Similarity	0.5769	NPC211453
Remote Similarity	0.5769	NPC328688
Remote Similarity	0.5769	NPC68873
Remote Similarity	0.5769	NPC283245
Remote Similarity	0.5769	NPC171188
Remote Similarity	0.5758	NPC198126
Remote Similarity	0.5714	NPC52700
Remote Similarity	0.5714	NPC181153
Remote Similarity	0.5714	NPC299484
Remote Similarity	0.5714	NPC105329
Remote Similarity	0.5714	NPC222945
Remote Similarity	0.5714	NPC57499
Remote Similarity	0.5714	NPC63182
Remote Similarity	0.5714	NPC145045
Remote Similarity	0.5714	NPC308490
Remote Similarity	0.5714	NPC37479
Remote Similarity	0.5667	NPC88887
Remote Similarity	0.5667	NPC140389
Remote Similarity	0.5667	NPC304786
Remote Similarity	0.5641	NPC149299
Remote Similarity	0.5641	NPC281043
Remote Similarity	0.5641	NPC40597
Remote Similarity	0.5641	NPC123357
Remote Similarity	0.5641	NPC256163
Remote Similarity	0.5641	NPC250028
Remote Similarity	0.5625	NPC316272

Drug Structure

External Identifiers

TTD	DIB006165
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	7758
ChEBI
CAS Number

Drug Properties

Molecular Weight	116.08
ALogP	-0.317
MLogP	1.9
XLogP	1.482
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	26.3
RO5 Violation	0