NPASS drugs

Drug Information

Drug ID:	NPD900
Drug Name:	Dibutylsuccinate
Molecular Formula:	C12H22O4
Canonical SMILES:	CCCCOC(=O)CCC(=O)OCCCC
Standard InCHI:	InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3
Standard InCHIKey:	YUXIBTJKHLUKBD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD900

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	1079
0.1-0.2	14398
0.2-0.3	10050
0.3-0.4	4433
0.4-0.5	680
0.5-0.6	158
0.6-0.7	64
0.7-0.8	24
0.8-0.85	2
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	0.9677	NPC108238
High Similarity	0.871	NPC180423
Intermediate Similarity	0.8182	NPC12904
Intermediate Similarity	0.8065	NPC143211
Intermediate Similarity	0.7941	NPC178643
Intermediate Similarity	0.7941	NPC286695
Intermediate Similarity	0.7941	NPC168714
Intermediate Similarity	0.7941	NPC35371
Intermediate Similarity	0.7941	NPC41007
Intermediate Similarity	0.7742	NPC166804
Intermediate Similarity	0.7714	NPC154396
Intermediate Similarity	0.7576	NPC127696
Intermediate Similarity	0.7429	NPC322892
Intermediate Similarity	0.7419	NPC3693
Intermediate Similarity	0.7419	NPC32280
Intermediate Similarity	0.7419	NPC28246
Intermediate Similarity	0.7419	NPC41485
Intermediate Similarity	0.7353	NPC21374
Intermediate Similarity	0.7297	NPC80641
Intermediate Similarity	0.7297	NPC154642
Intermediate Similarity	0.7297	NPC80396
Intermediate Similarity	0.7273	NPC234005
Intermediate Similarity	0.7222	NPC140229
Intermediate Similarity	0.7179	NPC81263
Intermediate Similarity	0.7143	NPC40965
Intermediate Similarity	0.7105	NPC14608
Intermediate Similarity	0.7097	NPC110107
Intermediate Similarity	0.7027	NPC155872
Remote Similarity	0.697	NPC283626
Remote Similarity	0.697	NPC248233
Remote Similarity	0.6857	NPC265882
Remote Similarity	0.6857	NPC198126
Remote Similarity	0.6842	NPC321699
Remote Similarity	0.6829	NPC53541
Remote Similarity	0.6774	NPC203105
Remote Similarity	0.6774	NPC23508
Remote Similarity	0.6774	NPC8187
Remote Similarity	0.6765	NPC281943
Remote Similarity	0.6765	NPC236709
Remote Similarity	0.6765	NPC317739
Remote Similarity	0.6757	NPC286498
Remote Similarity	0.6757	NPC57499
Remote Similarity	0.675	NPC80234
Remote Similarity	0.6667	NPC211250
Remote Similarity	0.6667	NPC281883
Remote Similarity	0.6667	NPC201132
Remote Similarity	0.6667	NPC127134
Remote Similarity	0.6585	NPC149299
Remote Similarity	0.6585	NPC40597
Remote Similarity	0.6585	NPC250028
Remote Similarity	0.6585	NPC256163
Remote Similarity	0.6579	NPC196442
Remote Similarity	0.6579	NPC223374
Remote Similarity	0.6579	NPC301398
Remote Similarity	0.6579	NPC316685
Remote Similarity	0.6579	NPC86545
Remote Similarity	0.6486	NPC217218
Remote Similarity	0.6486	NPC99700
Remote Similarity	0.6389	NPC302611
Remote Similarity	0.6389	NPC5934
Remote Similarity	0.6341	NPC219536
Remote Similarity	0.6341	NPC31551
Remote Similarity	0.6341	NPC223249
Remote Similarity	0.6341	NPC94368
Remote Similarity	0.6286	NPC88135
Remote Similarity	0.6286	NPC55956
Remote Similarity	0.6279	NPC325102
Remote Similarity	0.6279	NPC203531
Remote Similarity	0.6279	NPC236579
Remote Similarity	0.625	NPC128996
Remote Similarity	0.6222	NPC105329
Remote Similarity	0.6222	NPC63182
Remote Similarity	0.6222	NPC308301
Remote Similarity	0.6222	NPC145045
Remote Similarity	0.6222	NPC52700
Remote Similarity	0.619	NPC165533
Remote Similarity	0.6176	NPC149209
Remote Similarity	0.6154	NPC289344
Remote Similarity	0.6129	NPC61373
Remote Similarity	0.6111	NPC232172
Remote Similarity	0.6111	NPC248139
Remote Similarity	0.6111	NPC312003
Remote Similarity	0.6098	NPC305660
Remote Similarity	0.6098	NPC201622
Remote Similarity	0.6098	NPC54980
Remote Similarity	0.6098	NPC22903
Remote Similarity	0.6098	NPC316546
Remote Similarity	0.6087	NPC249754
Remote Similarity	0.6061	NPC8368
Remote Similarity	0.6	NPC47363
Remote Similarity	0.6	NPC287231
Remote Similarity	0.6	NPC273545
Remote Similarity	0.5909	NPC176500
Remote Similarity	0.5897	NPC7814
Remote Similarity	0.587	NPC172042
Remote Similarity	0.587	NPC282440
Remote Similarity	0.5854	NPC206924
Remote Similarity	0.5814	NPC161097
Remote Similarity	0.5814	NPC28598
Remote Similarity	0.5814	NPC12156
Remote Similarity	0.5814	NPC123357
Remote Similarity	0.5806	NPC37493
Remote Similarity	0.5758	NPC208021
Remote Similarity	0.575	NPC191084
Remote Similarity	0.575	NPC168052
Remote Similarity	0.575	NPC250870
Remote Similarity	0.5745	NPC326957
Remote Similarity	0.5741	NPC179624
Remote Similarity	0.5714	NPC55678
Remote Similarity	0.5714	NPC305182
Remote Similarity	0.5682	NPC192402
Remote Similarity	0.5682	NPC159773
Remote Similarity	0.5682	NPC35661
Remote Similarity	0.5682	NPC19044
Remote Similarity	0.5682	NPC24751
Remote Similarity	0.5682	NPC97444
Remote Similarity	0.5682	NPC100742
Remote Similarity	0.5682	NPC121018
Remote Similarity	0.5676	NPC151140
Remote Similarity	0.5676	NPC174368
Remote Similarity	0.5676	NPC122768
Remote Similarity	0.5676	NPC104195
Remote Similarity	0.5676	NPC61066
Remote Similarity	0.566	NPC198377
Remote Similarity	0.5652	NPC312547
Remote Similarity	0.5641	NPC147054
Remote Similarity	0.5636	NPC125506
Remote Similarity	0.561	NPC5505
Remote Similarity	0.561	NPC65353
Remote Similarity	0.561	NPC24967
Remote Similarity	0.561	NPC103612
Remote Similarity	0.561	NPC1037
Remote Similarity	0.56	NPC287811

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	230.15
ALogP	-1.1388
MLogP	2.34
XLogP	2.632
HDA	4
HBD	0
Rotatable Bonds	13
TPSA	52.6
RO5 Violation	1