NPASS drugs

Drug Information

Drug ID:	NPD8951
Drug Name:
Molecular Formula:	C6H10N2O3
Canonical SMILES:	OC1CC(=O)N(C1)CC(=N)O
Standard InCHI:	InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)
Standard InCHIKey:	IHLAQQPQKRMGSS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8951

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	393
0.1-0.2	19695
0.2-0.3	9022
0.3-0.4	1226
0.4-0.5	456
0.5-0.6	86
0.6-0.7	12
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	0.6949	NPC204607
Remote Similarity	0.6849	NPC470782
Remote Similarity	0.6761	NPC470781
Remote Similarity	0.6575	NPC126186
Remote Similarity	0.641	NPC475542
Remote Similarity	0.6393	NPC27359
Remote Similarity	0.6393	NPC198398
Remote Similarity	0.6393	NPC295832
Remote Similarity	0.6216	NPC29326
Remote Similarity	0.6203	NPC470783
Remote Similarity	0.6182	NPC234196
Remote Similarity	0.6	NPC275715
Remote Similarity	0.5857	NPC243964
Remote Similarity	0.5846	NPC272396
Remote Similarity	0.5833	NPC287693
Remote Similarity	0.5833	NPC128005
Remote Similarity	0.5833	NPC84182
Remote Similarity	0.5806	NPC327542
Remote Similarity	0.5753	NPC221764
Remote Similarity	0.5753	NPC78312
Remote Similarity	0.5753	NPC196359
Remote Similarity	0.5753	NPC135539
Remote Similarity	0.575	NPC312315
Remote Similarity	0.5696	NPC315780
Remote Similarity	0.5694	NPC160661
Remote Similarity	0.5658	NPC196007
Remote Similarity	0.5658	NPC214532
Remote Similarity	0.5658	NPC76297
Remote Similarity	0.56	NPC322274

Drug Structure

External Identifiers

TTD	DIB004542
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	158.07
ALogP	-1.3825
MLogP	1.57
XLogP	-1.412
HDA	5
HBD	3
Rotatable Bonds	4
TPSA	84.62
RO5 Violation	0