NPASS drugs

Drug Information

Drug ID:	NPD9078
Drug Name:
Molecular Formula:	C6H6Cl6
Canonical SMILES:	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl
Standard InCHI:	InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
Standard InCHIKey:	JLYXXMFPNIAWKQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9078

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	21022
0.1-0.2	9596
0.2-0.3	228
0.3-0.4	35
0.4-0.5	5
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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	1.0	NPC175884
High Similarity	1.0	NPC295412

Drug Structure

External Identifiers

TTD	DAP001036
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	727
ChEBI
CAS Number

Drug Properties

Molecular Weight	287.86
ALogP	4.1634
MLogP	1.46
XLogP	3.834
HDA	0
HBD	0
Rotatable Bonds	6
TPSA	0
RO5 Violation	0