NPASS drugs

Drug Information

Drug ID:	NPD9440
Drug Name:	tridolgosir
Molecular Formula:	C8H15NO3
Canonical SMILES:	O[C@@H]1CN2[C@@H]([C@@H]1O)[C@H](O)CCC2
Standard InCHI:	InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1
Standard InCHIKey:	FXUAIOOAOAVCGD-WCTZXXKLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9440

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	45
0.1-0.2	9099
0.2-0.3	15771
0.3-0.4	4855
0.4-0.5	858
0.5-0.6	145
0.6-0.7	40
0.7-0.8	54
0.8-0.85	17
0.85-0.9	3
0.9-0.95	0
0.95-1	3

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	NPC233034
High Similarity	0.9516	NPC126664
High Similarity	0.9516	NPC34291
High Similarity	0.8615	NPC474469
High Similarity	0.8594	NPC294883
High Similarity	0.8594	NPC12514
Intermediate Similarity	0.8485	NPC475127
Intermediate Similarity	0.8485	NPC475715
Intermediate Similarity	0.8485	NPC473419
Intermediate Similarity	0.8462	NPC141156
Intermediate Similarity	0.8462	NPC59221
Intermediate Similarity	0.8462	NPC184150
Intermediate Similarity	0.8333	NPC266242
Intermediate Similarity	0.8333	NPC74555
Intermediate Similarity	0.8333	NPC254617
Intermediate Similarity	0.8333	NPC306763
Intermediate Similarity	0.8281	NPC163134
Intermediate Similarity	0.8281	NPC471419
Intermediate Similarity	0.8167	NPC275727
Intermediate Similarity	0.8088	NPC163538
Intermediate Similarity	0.8088	NPC115800
Intermediate Similarity	0.8	NPC277072
Intermediate Similarity	0.8	NPC178263
Intermediate Similarity	0.7971	NPC255535
Intermediate Similarity	0.7971	NPC285014
Intermediate Similarity	0.7971	NPC299603
Intermediate Similarity	0.7971	NPC137554
Intermediate Similarity	0.7971	NPC28959
Intermediate Similarity	0.7937	NPC170172
Intermediate Similarity	0.7794	NPC471418
Intermediate Similarity	0.7794	NPC171850
Intermediate Similarity	0.7681	NPC268922
Intermediate Similarity	0.7656	NPC290106
Intermediate Similarity	0.7656	NPC143809
Intermediate Similarity	0.7656	NPC76726
Intermediate Similarity	0.7656	NPC471421
Intermediate Similarity	0.7656	NPC193593
Intermediate Similarity	0.7656	NPC233364
Intermediate Similarity	0.7612	NPC223386
Intermediate Similarity	0.7612	NPC142290
Intermediate Similarity	0.7612	NPC471892
Intermediate Similarity	0.7612	NPC75435
Intermediate Similarity	0.7612	NPC471780
Intermediate Similarity	0.7612	NPC198341
Intermediate Similarity	0.7612	NPC474928
Intermediate Similarity	0.7571	NPC475694
Intermediate Similarity	0.7571	NPC473710
Intermediate Similarity	0.75	NPC286851
Intermediate Similarity	0.75	NPC303798
Intermediate Similarity	0.75	NPC69798
Intermediate Similarity	0.75	NPC77191
Intermediate Similarity	0.75	NPC116377
Intermediate Similarity	0.75	NPC473952
Intermediate Similarity	0.75	NPC101746
Intermediate Similarity	0.7465	NPC476694
Intermediate Similarity	0.7465	NPC476696
Intermediate Similarity	0.7465	NPC476695
Intermediate Similarity	0.7424	NPC62507
Intermediate Similarity	0.7424	NPC474014
Intermediate Similarity	0.7424	NPC57846
Intermediate Similarity	0.7424	NPC30126
Intermediate Similarity	0.7424	NPC8087
Intermediate Similarity	0.7361	NPC474468
Intermediate Similarity	0.7344	NPC10262
Intermediate Similarity	0.7344	NPC65832
Intermediate Similarity	0.7344	NPC311668
Intermediate Similarity	0.7313	NPC2432
Intermediate Similarity	0.7313	NPC22774
Intermediate Similarity	0.7313	NPC150680
Intermediate Similarity	0.7313	NPC69669
Intermediate Similarity	0.7313	NPC306462
Intermediate Similarity	0.7313	NPC218150
Intermediate Similarity	0.7246	NPC315980
Intermediate Similarity	0.7231	NPC204709
Intermediate Similarity	0.7077	NPC293551
Intermediate Similarity	0.7031	NPC471442
Intermediate Similarity	0.7031	NPC471423
Remote Similarity	0.6875	NPC272396
Remote Similarity	0.6818	NPC471443
Remote Similarity	0.6818	NPC471605
Remote Similarity	0.6795	NPC150557
Remote Similarity	0.6667	NPC165119
Remote Similarity	0.6667	NPC112398
Remote Similarity	0.6625	NPC471420
Remote Similarity	0.6618	NPC319991
Remote Similarity	0.6567	NPC8979
Remote Similarity	0.65	NPC83248
Remote Similarity	0.65	NPC100204
Remote Similarity	0.6444	NPC313821
Remote Similarity	0.6429	NPC469363
Remote Similarity	0.6389	NPC160661
Remote Similarity	0.6389	NPC472609
Remote Similarity	0.6364	NPC315806
Remote Similarity	0.6353	NPC306838
Remote Similarity	0.6341	NPC36927
Remote Similarity	0.6341	NPC271772
Remote Similarity	0.6338	NPC145627
Remote Similarity	0.6338	NPC17455
Remote Similarity	0.6316	NPC306973
Remote Similarity	0.631	NPC277918
Remote Similarity	0.6296	NPC90839
Remote Similarity	0.6279	NPC52533
Remote Similarity	0.6173	NPC98750
Remote Similarity	0.6154	NPC126186
Remote Similarity	0.6145	NPC31313
Remote Similarity	0.6145	NPC288415
Remote Similarity	0.6145	NPC45906
Remote Similarity	0.6145	NPC81006
Remote Similarity	0.6145	NPC149908
Remote Similarity	0.6125	NPC329077
Remote Similarity	0.6119	NPC270041
Remote Similarity	0.6105	NPC314387
Remote Similarity	0.6098	NPC70574
Remote Similarity	0.6071	NPC93630
Remote Similarity	0.6026	NPC29326
Remote Similarity	0.6	NPC470782
Remote Similarity	0.6	NPC477002
Remote Similarity	0.5974	NPC327486
Remote Similarity	0.5974	NPC223174
Remote Similarity	0.5974	NPC327753
Remote Similarity	0.597	NPC123814
Remote Similarity	0.5921	NPC195165
Remote Similarity	0.5921	NPC107224
Remote Similarity	0.5854	NPC233108
Remote Similarity	0.5846	NPC29222
Remote Similarity	0.5846	NPC121062
Remote Similarity	0.5846	NPC96966
Remote Similarity	0.5844	NPC23721
Remote Similarity	0.5789	NPC129100
Remote Similarity	0.5789	NPC291650
Remote Similarity	0.5789	NPC221764
Remote Similarity	0.5789	NPC322801
Remote Similarity	0.5789	NPC196359
Remote Similarity	0.5789	NPC135539
Remote Similarity	0.5789	NPC78312
Remote Similarity	0.5735	NPC474322
Remote Similarity	0.5696	NPC477200
Remote Similarity	0.5696	NPC470781
Remote Similarity	0.5679	NPC470993
Remote Similarity	0.5679	NPC470992
Remote Similarity	0.5672	NPC224624
Remote Similarity	0.5663	NPC314772
Remote Similarity	0.5663	NPC314968
Remote Similarity	0.5647	NPC219340
Remote Similarity	0.5647	NPC470783
Remote Similarity	0.5616	NPC474627
Remote Similarity	0.5616	NPC201338
Remote Similarity	0.5616	NPC328786

Drug Structure

External Identifiers

TTD	DIB005768
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	173.11
ALogP	-2.1221
MLogP	1.9
XLogP	-1.191
HDA	4
HBD	3
Rotatable Bonds	3
TPSA	63.93
RO5 Violation	0