NPASS drugs

Drug Information

Drug ID:	NPD8213
Drug Name:	Dimethylcarbate
Molecular Formula:	C3H7NO2
Canonical SMILES:	CN(C(=O)O)C
Standard InCHI:	"InChI=1S/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)"
Standard InCHIKey:	DWLVWMUCHSLGSU-UHFFFAOYSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8213

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	183623
0.1-0.2	23175
0.2-0.3	3868
0.3-0.4	704
0.4-0.5	247
0.5-0.6	49
0.6-0.7	25
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC230726
High Similarity	0.9091	NPC101
Intermediate Similarity	0.7692	NPC61066
Intermediate Similarity	0.7692	NPC82107
Intermediate Similarity	0.7692	NPC151140
Intermediate Similarity	0.7692	NPC122768
Intermediate Similarity	0.7692	NPC604865
Intermediate Similarity	0.7143	NPC320266
Intermediate Similarity	0.7143	NPC316584
Remote Similarity	0.6667	NPC227863
Remote Similarity	0.6667	NPC65651
Remote Similarity	0.6667	NPC73496
Remote Similarity	0.6667	NPC176745
Remote Similarity	0.6667	NPC329235
Remote Similarity	0.6667	NPC56591
Remote Similarity	0.6667	NPC140800
Remote Similarity	0.6667	NPC181153
Remote Similarity	0.6667	NPC201479
Remote Similarity	0.6667	NPC150450
Remote Similarity	0.6667	NPC326501
Remote Similarity	0.6667	NPC155505
Remote Similarity	0.6667	NPC500332
Remote Similarity	0.6667	NPC607934
Remote Similarity	0.6667	NPC588174
Remote Similarity	0.6667	NPC607828
Remote Similarity	0.6364	NPC68873
Remote Similarity	0.625	NPC325541
Remote Similarity	0.625	NPC3531
Remote Similarity	0.625	NPC611608
Remote Similarity	0.6154	NPC611729
Remote Similarity	0.6154	NPC601802
Remote Similarity	0.6154	NPC328569
Remote Similarity	0.6154	NPC604184
Remote Similarity	0.6	NPC544098
Remote Similarity	0.5882	NPC328697
Remote Similarity	0.5882	NPC325302
Remote Similarity	0.5882	NPC326522
Remote Similarity	0.5882	NPC324105
Remote Similarity	0.5882	NPC224556
Remote Similarity	0.5882	NPC523298
Remote Similarity	0.5882	NPC592827
Remote Similarity	0.5714	NPC9294
Remote Similarity	0.5714	NPC307739
Remote Similarity	0.5714	NPC116709
Remote Similarity	0.5714	NPC76217
Remote Similarity	0.5714	NPC212144
Remote Similarity	0.5714	NPC21290
Remote Similarity	0.5714	NPC272614
Remote Similarity	0.5714	NPC7208
Remote Similarity	0.5714	NPC178595
Remote Similarity	0.5714	NPC605942
Remote Similarity	0.5714	NPC607709
Remote Similarity	0.5714	NPC609616
Remote Similarity	0.5714	NPC611841
Remote Similarity	0.5625	NPC240109
Remote Similarity	0.5556	NPC252843
Remote Similarity	0.5556	NPC319631
Remote Similarity	0.5556	NPC530631
Remote Similarity	0.5385	NPC3343
Remote Similarity	0.5385	NPC604138
Remote Similarity	0.5385	NPC307812
Remote Similarity	0.5385	NPC607329
Remote Similarity	0.5333	NPC104195
Remote Similarity	0.5333	NPC611712
Remote Similarity	0.5333	NPC308418
Remote Similarity	0.5333	NPC60675
Remote Similarity	0.5333	NPC64022
Remote Similarity	0.5333	NPC146423
Remote Similarity	0.5333	NPC323588
Remote Similarity	0.5333	NPC323037
Remote Similarity	0.5333	NPC95952
Remote Similarity	0.5333	NPC297363
Remote Similarity	0.5333	NPC217809
Remote Similarity	0.5333	NPC589713
Remote Similarity	0.5333	NPC598169
Remote Similarity	0.5294	NPC258163
Remote Similarity	0.5294	NPC209943
Remote Similarity	0.5294	NPC610288
Remote Similarity	0.5263	NPC325454
Remote Similarity	0.5263	NPC325452
Remote Similarity	0.5263	NPC317712
Remote Similarity	0.5263	NPC604882
Remote Similarity	0.5263	NPC604864

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	89.05
ALogP	-0.0281
MLogP	1.46
XLogP	-0.298
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	40.54
RO5 Violation	0