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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD288

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	143979
0.1-0.2	60304
0.2-0.3	6944
0.3-0.4	392
0.4-0.5	61
0.5-0.6	50
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC259512
High Similarity	1.0	NPC599823
Intermediate Similarity	0.72	NPC574748
Remote Similarity	0.64	NPC33675
Remote Similarity	0.6087	NPC231150
Remote Similarity	0.5926	NPC88080
Remote Similarity	0.5926	NPC507100
Remote Similarity	0.5769	NPC559174
Remote Similarity	0.5769	NPC608047
Remote Similarity	0.5758	NPC170967
Remote Similarity	0.5758	NPC255631
Remote Similarity	0.5758	NPC6597
Remote Similarity	0.5758	NPC72729
Remote Similarity	0.5758	NPC98219
Remote Similarity	0.5758	NPC534967
Remote Similarity	0.5758	NPC603128
Remote Similarity	0.5714	NPC149419
Remote Similarity	0.5714	NPC537456
Remote Similarity	0.5588	NPC489507
Remote Similarity	0.5588	NPC240810
Remote Similarity	0.5588	NPC491484
Remote Similarity	0.5588	NPC513384
Remote Similarity	0.5588	NPC539676
Remote Similarity	0.5588	NPC553899
Remote Similarity	0.5588	NPC565844
Remote Similarity	0.5588	NPC567682
Remote Similarity	0.5588	NPC573502
Remote Similarity	0.5588	NPC602826
Remote Similarity	0.5588	NPC610248
Remote Similarity	0.5556	NPC197183
Remote Similarity	0.5556	NPC8392
Remote Similarity	0.5429	NPC511189
Remote Similarity	0.5429	NPC511982
Remote Similarity	0.5429	NPC528867
Remote Similarity	0.5429	NPC567316
Remote Similarity	0.5429	NPC606473
Remote Similarity	0.5357	NPC496151
Remote Similarity	0.5357	NPC526933
Remote Similarity	0.5357	NPC592334
Remote Similarity	0.5357	NPC601941
Remote Similarity	0.5333	NPC161304
Remote Similarity	0.5278	NPC475185
Remote Similarity	0.5278	NPC515466
Remote Similarity	0.5278	NPC515957
Remote Similarity	0.5278	NPC579545
Remote Similarity	0.5278	NPC593345
Remote Similarity	0.5217	NPC501229
Remote Similarity	0.5217	NPC608203
Remote Similarity	0.5185	NPC312132
Remote Similarity	0.5185	NPC608039
Remote Similarity	0.5172	NPC174911
Remote Similarity	0.5161	NPC183834
Remote Similarity	0.5161	NPC307928
Remote Similarity	0.5135	NPC473643
Remote Similarity	0.5135	NPC594893

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	150.1
ALogP	0.7546
MLogP	2.45
XLogP	3.556
HDA	0
HBD	1
Rotatable Bonds	5
TPSA	20.23
RO5 Violation	0