NPASS drugs

Drug Information

Drug ID:	NPD908
Drug Name:
Molecular Formula:	C12H26O4S
Canonical SMILES:	CCCCCCCCCCCCOS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
Standard InCHIKey:	MOTZDAYCYVMXPC-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD908

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	421
0.1-0.2	15037
0.2-0.3	10492
0.3-0.4	4180
0.4-0.5	563
0.5-0.6	134
0.6-0.7	46
0.7-0.8	13
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC272426
High Similarity	0.9355	NPC474120
High Similarity	0.9355	NPC474089
Intermediate Similarity	0.8276	NPC474048
Intermediate Similarity	0.7778	NPC469712
Intermediate Similarity	0.7778	NPC473568
Intermediate Similarity	0.7778	NPC469714
Intermediate Similarity	0.7436	NPC474126
Intermediate Similarity	0.7436	NPC474125
Intermediate Similarity	0.7273	NPC236797

Showing 1 to 10 of 85 entries

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Drug Structure

External Identifiers

TTD	DAP001227
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4329331
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.15
ALogP	-4.004
MLogP	2.23
XLogP	4.106
HDA	4
HBD	0
Rotatable Bonds	14
TPSA	74.81
RO5 Violation	1