Drug Information

Drug ID:  NPD384
Drug Name:  Menthol
Molecular Formula:  C10H20O
Canonical SMILES:  CC1CCC(C(C1)O)C(C)C
Standard InCHI:  "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3"
Standard InCHIKey:  NOOLISFMXDJSKH-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD384

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.


  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 NPC287550
High Similarity 1.0 NPC168552
High Similarity 1.0 NPC223468
High Similarity 1.0 NPC609546
High Similarity 1.0 NPC147343
High Similarity 1.0 NPC182727
High Similarity 1.0 NPC84030
High Similarity 1.0 NPC211444
High Similarity 1.0 NPC326866
High Similarity 1.0 NPC308453
High Similarity 1.0 NPC307151
High Similarity 1.0 NPC601778
Remote Similarity 0.5909 NPC75293
Remote Similarity 0.5909 NPC488287
Remote Similarity 0.5909 NPC54145
Remote Similarity 0.5909 NPC34429
Remote Similarity 0.5909 NPC215242
Remote Similarity 0.5909 NPC500151
Remote Similarity 0.5652 NPC67508
Remote Similarity 0.5652 NPC204242
Remote Similarity 0.5652 NPC285267
Remote Similarity 0.5652 NPC84824
Remote Similarity 0.5652 NPC158956
Remote Similarity 0.5652 NPC280821
Remote Similarity 0.5652 NPC287446
Remote Similarity 0.5652 NPC491219
Remote Similarity 0.5652 NPC501577
Remote Similarity 0.5556 NPC538340

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  156.15
ALogP  0.6563
MLogP  2.45
XLogP  3.211
HDA  1
HBD  1
Rotatable Bonds  5
TPSA  20.23
RO5 Violation  0