NPASS drugs

Drug Information

Drug ID:	NPD9212
Drug Name:
Molecular Formula:	C7H13NO3
Canonical SMILES:	COC(=O)C1(N)CCOCC1
Standard InCHI:	InChI=1S/C7H13NO3/c1-10-6(9)7(8)2-4-11-5-3-7/h2-5,8H2,1H3
Standard InCHIKey:	AZFBPYNPITWILD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9212

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	12348
0.2-0.3	13173
0.3-0.4	4776
0.4-0.5	417
0.5-0.6	115
0.6-0.7	8
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	0.678	NPC190385
Remote Similarity	0.625	NPC174246
Remote Similarity	0.625	NPC226027
Remote Similarity	0.625	NPC43204
Remote Similarity	0.625	NPC84636
Remote Similarity	0.6182	NPC136159
Remote Similarity	0.6122	NPC9294
Remote Similarity	0.6034	NPC155512
Remote Similarity	0.5965	NPC62045
Remote Similarity	0.5965	NPC245027
Remote Similarity	0.5965	NPC162620
Remote Similarity	0.5926	NPC126925
Remote Similarity	0.5926	NPC132307
Remote Similarity	0.5926	NPC325097
Remote Similarity	0.5833	NPC99700
Remote Similarity	0.5818	NPC118459
Remote Similarity	0.5818	NPC327698
Remote Similarity	0.5745	NPC21374
Remote Similarity	0.5741	NPC107645
Remote Similarity	0.5714	NPC133771
Remote Similarity	0.5686	NPC14608
Remote Similarity	0.566	NPC168375
Remote Similarity	0.566	NPC326992
Remote Similarity	0.566	NPC121517
Remote Similarity	0.5625	NPC12904
Remote Similarity	0.5614	NPC181588

Drug Structure

External Identifiers

TTD	DNCL003116
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	43811077
ChEBI
CAS Number

Drug Properties

Molecular Weight	159.09
ALogP	-1.7305
MLogP	1.79
XLogP	-0.757
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	61.55
RO5 Violation	0