NPASS drugs

Drug Information

Drug ID:	NPD355
Drug Name:	APR-246
Molecular Formula:	C10H17NO3
Canonical SMILES:	COCC1(CO)N2CCC(C1=O)CC2
Standard InCHI:	InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3
Standard InCHIKey:	BGBNULCRKBVAKL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD355

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	53
0.1-0.2	1486
0.2-0.3	17509
0.3-0.4	10452
0.4-0.5	1167
0.5-0.6	217
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
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
Remote Similarity	0.64	NPC112398
Remote Similarity	0.6364	NPC472609
Remote Similarity	0.6292	NPC277918
Remote Similarity	0.6133	NPC233364
Remote Similarity	0.6133	NPC471421
Remote Similarity	0.6087	NPC168017
Remote Similarity	0.5957	NPC178632
Remote Similarity	0.5914	NPC52533
Remote Similarity	0.5909	NPC90839
Remote Similarity	0.5904	NPC306973
Remote Similarity	0.5851	NPC322966
Remote Similarity	0.5833	NPC315237
Remote Similarity	0.5824	NPC124359
Remote Similarity	0.5823	NPC163134
Remote Similarity	0.5823	NPC471419
Remote Similarity	0.5814	NPC477002
Remote Similarity	0.58	NPC220111
Remote Similarity	0.5783	NPC478256
Remote Similarity	0.5732	NPC107224
Remote Similarity	0.5714	NPC170172
Remote Similarity	0.5714	NPC93630
Remote Similarity	0.5694	NPC198398
Remote Similarity	0.5694	NPC27359
Remote Similarity	0.5694	NPC295832
Remote Similarity	0.5682	NPC473741
Remote Similarity	0.5682	NPC233108
Remote Similarity	0.5682	NPC477145
Remote Similarity	0.5631	NPC227622
Remote Similarity	0.5618	NPC150557
Remote Similarity	0.5604	NPC149908
Remote Similarity	0.5604	NPC31313
Remote Similarity	0.5604	NPC288415
Remote Similarity	0.5604	NPC45906

Drug Structure

External Identifiers

TTD	DIB000166
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	199.12
ALogP	-1.7219
MLogP	2.12
XLogP	-0.974
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	49.77
RO5 Violation	0