IMPPAT Phytochemical information: 
1-Methoxy-1,2,3,4-tetrahydronaphthalene

1-Methoxy-1,2,3,4-tetrahydronaphthalene
Summary

SMILES: COC1CCCc2c1cccc2
InChI: InChI=1S/C11H14O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7,11H,4,6,8H2,1H3
InChIKey: IBRIMMDNSPFZMB-UHFFFAOYSA-N
DeepSMILES: COCCCCcc6cccc6
Scaffold Graph/Node/Bond level: c1ccc2c(c1)CCCC2
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Tetralins
Synonymous chemical names:
1,2,3,4-tetrahydro-1-methoxy-naphthalene, 1,2,3,4-tertahydro-1-methoxy-napthalene, 1,2,3,4-tetrahydro-1-methoxy- naphthalene
External chemical identifiers:
CID:CID_582638; SureChEMBL:SCHEMBL2472307
Chemical structure download


1-Methoxy-1,2,3,4-tetrahydronaphthalene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 162.23
Log P RDKit 2.71
Topological polar surface area (Å2) RDKit 9.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.09
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.45
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


1-Methoxy-1,2,3,4-tetrahydronaphthalene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.616587


1-Methoxy-1,2,3,4-tetrahydronaphthalene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.50
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No