NPASS drugs

Drug Information

Drug ID:	NPD8967
Drug Name:
Molecular Formula:	C6H11IO3
Canonical SMILES:	OCC1COC(O1)C(I)C
Standard InCHI:	InChI=1S/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3
Standard InCHIKey:	LTINPJMVDKPJJI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8967

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	1531
0.1-0.2	15281
0.2-0.3	10296
0.3-0.4	3270
0.4-0.5	375
0.5-0.6	92
0.6-0.7	43
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
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	0.8684	NPC313405
Intermediate Similarity	0.75	NPC320189
Remote Similarity	0.6875	NPC252918
Remote Similarity	0.6875	NPC230789
Remote Similarity	0.68	NPC323574
Remote Similarity	0.6739	NPC298699
Remote Similarity	0.6739	NPC213159
Remote Similarity	0.6739	NPC291502
Remote Similarity	0.6739	NPC317182
Remote Similarity	0.6739	NPC86191
Remote Similarity	0.6739	NPC134252
Remote Similarity	0.66	NPC282143
Remote Similarity	0.66	NPC299781
Remote Similarity	0.66	NPC82512
Remote Similarity	0.66	NPC157193
Remote Similarity	0.66	NPC42503
Remote Similarity	0.6596	NPC29721
Remote Similarity	0.6591	NPC473991
Remote Similarity	0.6579	NPC272307
Remote Similarity	0.6531	NPC277475
Remote Similarity	0.6531	NPC321087
Remote Similarity	0.6471	NPC329128
Remote Similarity	0.6471	NPC322158
Remote Similarity	0.6429	NPC227267
Remote Similarity	0.6415	NPC323361
Remote Similarity	0.6415	NPC130683
Remote Similarity	0.64	NPC14144
Remote Similarity	0.6346	NPC23134
Remote Similarity	0.6346	NPC124963
Remote Similarity	0.6346	NPC233726
Remote Similarity	0.6327	NPC199857
Remote Similarity	0.6327	NPC21209
Remote Similarity	0.6327	NPC69445
Remote Similarity	0.6327	NPC285364
Remote Similarity	0.6327	NPC73906
Remote Similarity	0.6327	NPC92246
Remote Similarity	0.6327	NPC289758
Remote Similarity	0.6327	NPC176017
Remote Similarity	0.6327	NPC165846
Remote Similarity	0.6327	NPC255377
Remote Similarity	0.625	NPC219040
Remote Similarity	0.6053	NPC140389
Remote Similarity	0.6053	NPC304786
Remote Similarity	0.6038	NPC326533
Remote Similarity	0.6	NPC303727
Remote Similarity	0.5932	NPC472026
Remote Similarity	0.5918	NPC320240
Remote Similarity	0.5918	NPC70756
Remote Similarity	0.5897	NPC128335
Remote Similarity	0.5862	NPC34877
Remote Similarity	0.5862	NPC290179
Remote Similarity	0.5818	NPC145112
Remote Similarity	0.5818	NPC242073
Remote Similarity	0.5818	NPC107914
Remote Similarity	0.5818	NPC157514
Remote Similarity	0.5818	NPC58629
Remote Similarity	0.5818	NPC89145
Remote Similarity	0.5818	NPC67660
Remote Similarity	0.5818	NPC165198
Remote Similarity	0.5818	NPC246558
Remote Similarity	0.5818	NPC269166
Remote Similarity	0.5789	NPC114270
Remote Similarity	0.5789	NPC318912
Remote Similarity	0.5789	NPC148424
Remote Similarity	0.5789	NPC157340
Remote Similarity	0.5789	NPC237965
Remote Similarity	0.5789	NPC184593
Remote Similarity	0.5778	NPC103612
Remote Similarity	0.5778	NPC24967
Remote Similarity	0.575	NPC320326
Remote Similarity	0.5741	NPC329095
Remote Similarity	0.569	NPC472025
Remote Similarity	0.5641	NPC88887
Remote Similarity	0.5636	NPC320043
Remote Similarity	0.5636	NPC103672
Remote Similarity	0.561	NPC238135
Remote Similarity	0.561	NPC33415
Remote Similarity	0.561	NPC301586

Drug Structure

External Identifiers

TTD	DIB000132
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21852
ChEBI
CAS Number

Drug Properties

Molecular Weight	257.98
ALogP	0.7575
MLogP	1.68
XLogP	0.722
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	38.69
RO5 Violation	0