NPASS drugs

Drug Information

Drug ID:	NPD8856
Drug Name:	CTI-01
Molecular Formula:	C5H8O3
Canonical SMILES:	CCOC(=O)C(=O)C
Standard InCHI:	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
Standard InCHIKey:	XXRCUYVCPSWGCC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8856

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	1984
0.1-0.2	17259
0.2-0.3	9109
0.3-0.4	2004
0.4-0.5	330
0.5-0.6	131
0.6-0.7	52
0.7-0.8	18
0.8-0.85	2
0.85-0.9	0
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	NPC5934
Intermediate Similarity	0.8214	NPC41485
Intermediate Similarity	0.8214	NPC32280
Intermediate Similarity	0.7931	NPC127134
Intermediate Similarity	0.7931	NPC166804
Intermediate Similarity	0.7857	NPC110107
Intermediate Similarity	0.7742	NPC232172
Intermediate Similarity	0.7667	NPC143211
Intermediate Similarity	0.7586	NPC3693
Intermediate Similarity	0.75	NPC23508
Intermediate Similarity	0.75	NPC203105
Intermediate Similarity	0.75	NPC8187
Intermediate Similarity	0.7429	NPC103612
Intermediate Similarity	0.7429	NPC24967
Intermediate Similarity	0.7419	NPC88135
Intermediate Similarity	0.7353	NPC140229
Intermediate Similarity	0.7333	NPC201132
Intermediate Similarity	0.7188	NPC127696
Intermediate Similarity	0.7143	NPC325165
Intermediate Similarity	0.7097	NPC248233
Intermediate Similarity	0.7	NPC28246
Remote Similarity	0.697	NPC21374
Remote Similarity	0.697	NPC302611
Remote Similarity	0.697	NPC265882
Remote Similarity	0.6944	NPC233231
Remote Similarity	0.6875	NPC317739
Remote Similarity	0.6875	NPC281943
Remote Similarity	0.6774	NPC211250
Remote Similarity	0.6774	NPC286233
Remote Similarity	0.6765	NPC12904
Remote Similarity	0.6765	NPC281883
Remote Similarity	0.6667	NPC292641
Remote Similarity	0.6667	NPC270334
Remote Similarity	0.6571	NPC322892
Remote Similarity	0.6571	NPC41007
Remote Similarity	0.6571	NPC168714
Remote Similarity	0.6571	NPC217218
Remote Similarity	0.6571	NPC286695
Remote Similarity	0.6571	NPC108238
Remote Similarity	0.6571	NPC178643
Remote Similarity	0.6571	NPC35371
Remote Similarity	0.6486	NPC321699
Remote Similarity	0.6486	NPC5505
Remote Similarity	0.6452	NPC35155
Remote Similarity	0.6429	NPC37493
Remote Similarity	0.641	NPC225963
Remote Similarity	0.641	NPC474205
Remote Similarity	0.6389	NPC307027
Remote Similarity	0.6389	NPC154396
Remote Similarity	0.6389	NPC127142
Remote Similarity	0.6364	NPC234005
Remote Similarity	0.6364	NPC316272
Remote Similarity	0.6364	NPC55956
Remote Similarity	0.6333	NPC208021
Remote Similarity	0.6286	NPC212144
Remote Similarity	0.6286	NPC76217
Remote Similarity	0.6286	NPC40965
Remote Similarity	0.6286	NPC307739
Remote Similarity	0.6216	NPC155872
Remote Similarity	0.6176	NPC312003
Remote Similarity	0.6176	NPC180423
Remote Similarity	0.6129	NPC8368
Remote Similarity	0.6111	NPC99700
Remote Similarity	0.6071	NPC171188
Remote Similarity	0.6071	NPC137050
Remote Similarity	0.6071	NPC211453
Remote Similarity	0.6053	NPC80396
Remote Similarity	0.6053	NPC154642
Remote Similarity	0.6053	NPC80641
Remote Similarity	0.6	NPC316217
Remote Similarity	0.6	NPC222792
Remote Similarity	0.6	NPC94368
Remote Similarity	0.6	NPC222945
Remote Similarity	0.5952	NPC144829
Remote Similarity	0.5946	NPC286498
Remote Similarity	0.5946	NPC63354
Remote Similarity	0.5897	NPC14608
Remote Similarity	0.5897	NPC109026
Remote Similarity	0.5882	NPC231957
Remote Similarity	0.5862	NPC147212
Remote Similarity	0.5806	NPC33928
Remote Similarity	0.5806	NPC2419
Remote Similarity	0.5806	NPC185768
Remote Similarity	0.5789	NPC86545
Remote Similarity	0.5789	NPC301398
Remote Similarity	0.5789	NPC289344
Remote Similarity	0.5789	NPC196442
Remote Similarity	0.5789	NPC168052
Remote Similarity	0.5789	NPC250870
Remote Similarity	0.5789	NPC191084
Remote Similarity	0.5789	NPC223374
Remote Similarity	0.5758	NPC230726
Remote Similarity	0.5758	NPC149209
Remote Similarity	0.5758	NPC314668
Remote Similarity	0.575	NPC38930
Remote Similarity	0.5714	NPC248139
Remote Similarity	0.5667	NPC141986
Remote Similarity	0.5667	NPC260610
Remote Similarity	0.5641	NPC65353
Remote Similarity	0.5625	NPC30338
Remote Similarity	0.5625	NPC287811
Remote Similarity	0.561	NPC81263
Remote Similarity	0.561	NPC329545
Remote Similarity	0.561	NPC80234

Drug Structure

External Identifiers

TTD
DrugBank	DB05869
ChEMBL	CHEMBL173373
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	617-35-6

Drug Properties

Molecular Weight	116.05
ALogP	0.0077
MLogP	1.68
XLogP	0.318
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	43.37
RO5 Violation	0