NPASS drugs

Drug Information

Drug ID:	NPD9497
Drug Name:
Molecular Formula:	C8H9BO2
Canonical SMILES:	OB(c1ccc2c(c1)CC2)O
Standard InCHI:	InChI=1S/C8H9BO2/c10-9(11)8-4-3-6-1-2-7(6)5-8/h3-5,10-11H,1-2H2
Standard InCHIKey:	UTCPXUQYTYNXQT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9497

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	196
0.1-0.2	2440
0.2-0.3	8284
0.3-0.4	13312
0.4-0.5	5230
0.5-0.6	1102
0.6-0.7	231
0.7-0.8	79
0.8-0.85	14
0.85-0.9	2
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8615	NPC238023
High Similarity	0.8615	NPC310758
Intermediate Similarity	0.8485	NPC71009
Intermediate Similarity	0.8485	NPC66517
Intermediate Similarity	0.8358	NPC21211
Intermediate Similarity	0.8281	NPC198841
Intermediate Similarity	0.8235	NPC155172
Intermediate Similarity	0.8235	NPC291066
Intermediate Similarity	0.8154	NPC65873
Intermediate Similarity	0.8154	NPC120441

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DNCL001585
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11171056
ChEBI
CAS Number

Drug Properties

Molecular Weight	148.07
ALogP	-0.7958
MLogP	2.01
XLogP	1.963
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	40.46
RO5 Violation	0