NPASS drugs

Drug Information

Drug ID:	NPD288
Drug Name:	Thymol
Molecular Formula:	C10H14O
Canonical SMILES:	Cc1ccc(c(c1)O)C(C)C
Standard InCHI:	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
Standard InCHIKey:	MGSRCZKZVOBKFT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD288

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	174
0.1-0.2	1383
0.2-0.3	2518
0.3-0.4	9198
0.4-0.5	5090
0.5-0.6	7659
0.6-0.7	3717
0.7-0.8	851
0.8-0.85	175
0.85-0.9	90
0.9-0.95	27
0.95-1	8

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	1.0	NPC259512
High Similarity	1.0	NPC312132
High Similarity	0.989	NPC6597
High Similarity	0.989	NPC79241
High Similarity	0.9677	NPC72729
High Similarity	0.957	NPC33675
High Similarity	0.957	NPC299762
High Similarity	0.9556	NPC231150
High Similarity	0.9375	NPC475225
High Similarity	0.9368	NPC252105

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

External Identifiers

TTD	DNAP001619
DrugBank	DB02513
ChEMBL	CHEMBL29411
IUPHAR/BPS
PharmaGKB
KEGG Drug	D01039
PubChem CID	6989
ChEBI	27607
CAS Number	89-83-8

Drug Properties

Molecular Weight	150.10
ALogP	0.7546
MLogP	2.45
XLogP	3.556
HDA	0
HBD	1
Rotatable Bonds	5
TPSA	20.23
RO5 Violation	0