NPASS drugs

Drug Information

Drug ID:	NPD875
Drug Name:
Molecular Formula:	C12H21N3O2
Canonical SMILES:	CCCn1cnc(c1)C[C@@H](C(=O)O)CCCN
Standard InCHI:	InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
Standard InCHIKey:	OTDGPKRCQXSTPV-JTQLQIEISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD875

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	118
0.1-0.2	6497
0.2-0.3	19259
0.3-0.4	2760
0.4-0.5	1822
0.5-0.6	385
0.6-0.7	29
0.7-0.8	8
0.8-0.85	9
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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	0.8889	NPC210947
High Similarity	0.8872	NPC126634
High Similarity	0.8647	NPC235501
Intermediate Similarity	0.8417	NPC286696
Intermediate Similarity	0.837	NPC25465
Intermediate Similarity	0.8333	NPC237812
Intermediate Similarity	0.8333	NPC18223
Intermediate Similarity	0.8286	NPC185903
Intermediate Similarity	0.8261	NPC470140
Intermediate Similarity	0.8235	NPC470138
Intermediate Similarity	0.8214	NPC470139
Intermediate Similarity	0.8125	NPC327477
Intermediate Similarity	0.7931	NPC174020
Intermediate Similarity	0.7582	NPC60537
Intermediate Similarity	0.7536	NPC15566
Intermediate Similarity	0.7429	NPC180462
Intermediate Similarity	0.7211	NPC470141
Intermediate Similarity	0.7071	NPC470142
Intermediate Similarity	0.7	NPC326248
Intermediate Similarity	0.7	NPC187191
Remote Similarity	0.6934	NPC327613
Remote Similarity	0.6836	NPC313504
Remote Similarity	0.6692	NPC273327
Remote Similarity	0.6667	NPC155498
Remote Similarity	0.663	NPC54537
Remote Similarity	0.6545	NPC124276
Remote Similarity	0.6519	NPC111132
Remote Similarity	0.6497	NPC477118
Remote Similarity	0.6464	NPC201900
Remote Similarity	0.6461	NPC477120
Remote Similarity	0.6437	NPC477119
Remote Similarity	0.638	NPC282531
Remote Similarity	0.625	NPC243319
Remote Similarity	0.6244	NPC238945
Remote Similarity	0.6241	NPC9639
Remote Similarity	0.6207	NPC323244
Remote Similarity	0.614	NPC472790
Remote Similarity	0.6125	NPC8590
Remote Similarity	0.6125	NPC315642
Remote Similarity	0.6125	NPC74306
Remote Similarity	0.6087	NPC328924
Remote Similarity	0.6071	NPC477417
Remote Similarity	0.6071	NPC477419
Remote Similarity	0.6066	NPC527
Remote Similarity	0.6066	NPC144474
Remote Similarity	0.6066	NPC133782
Remote Similarity	0.6	NPC167285
Remote Similarity	0.6	NPC226184
Remote Similarity	0.6	NPC76544
Remote Similarity	0.5988	NPC473646
Remote Similarity	0.5956	NPC101676
Remote Similarity	0.593	NPC282247
Remote Similarity	0.5913	NPC69843
Remote Similarity	0.5909	NPC54981
Remote Similarity	0.5909	NPC290959
Remote Similarity	0.5846	NPC473376
Remote Similarity	0.5838	NPC62749
Remote Similarity	0.5824	NPC472834
Remote Similarity	0.5789	NPC472833
Remote Similarity	0.5778	NPC317054
Remote Similarity	0.5758	NPC71238
Remote Similarity	0.5758	NPC476524
Remote Similarity	0.575	NPC320818
Remote Similarity	0.5731	NPC469975
Remote Similarity	0.5714	NPC177996
Remote Similarity	0.5714	NPC147983
Remote Similarity	0.5708	NPC477420
Remote Similarity	0.5708	NPC477418
Remote Similarity	0.5706	NPC207633
Remote Similarity	0.569	NPC18308
Remote Similarity	0.569	NPC472832
Remote Similarity	0.5687	NPC262926
Remote Similarity	0.5677	NPC300139
Remote Similarity	0.5677	NPC233431
Remote Similarity	0.5672	NPC242923
Remote Similarity	0.5665	NPC239737
Remote Similarity	0.5659	NPC267885
Remote Similarity	0.5652	NPC61198
Remote Similarity	0.5642	NPC295452
Remote Similarity	0.5642	NPC78020
Remote Similarity	0.5642	NPC171393
Remote Similarity	0.5633	NPC246193
Remote Similarity	0.5629	NPC197068
Remote Similarity	0.5628	NPC111275
Remote Similarity	0.5618	NPC41333
Remote Similarity	0.5618	NPC325906
Remote Similarity	0.5616	NPC54744
Remote Similarity	0.5613	NPC180493
Remote Similarity	0.5604	NPC469938
Remote Similarity	0.5604	NPC149155
Remote Similarity	0.5604	NPC203468
Remote Similarity	0.5604	NPC110500
Remote Similarity	0.56	NPC476525

Drug Structure

External Identifiers

TTD	DNC007885
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11241908
ChEBI
CAS Number

Drug Properties

Molecular Weight	239.16
ALogP	-1.3047
MLogP	2.23
XLogP	0.693
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	81.14
RO5 Violation	0