5,6,7,8-Tetrahydro-5-isopropyl-3-methyl-2-naphthol



Compound IDCDAMM01275
Common name5,6,7,8-Tetrahydro-5-isopropyl-3-methyl-2-naphthol
IUPAC name3-methyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-ol
Molecular formulaC14H20O

Experimental data

Retention time21.97
Adduct[M+H]+
Actual mz205.157
Theoretical mz205.158
Error7.19
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.8721

Identifiers and class information

Inchi keyCZKLJNQQXWVVGP-STGVRZAANA-N
SmilesOC=1C=C2C(=CC1C)C(CCC2)C(C)C
SuperclassBenzenoids
ClassTetralins

Pharmacokinetic properties

Number of descriptor values(#stars)2
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)2
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)204.311
Computed dipole moment(dipole)1.675
Total solvent accessible surface area (SASA)462.974
Hydrophobic component of SASA (FOSA)358.255
Hydrophilic component of SASA (FISA)45.995
Pie component of the SASA (PISA)58.723
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)785.341
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)0.75
Free energy of solvation of dipole (dip^2/V)0.0035721
Index of cohesive interaction in solids (ACxDN^.5/SA)0.00162
Globularity descriptor (glob)0.889162
Predicted polarizability in cubic angstroms (QPpolrz)24.552
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.564
Predicted octanol/gas partition coefficient (QPlogPoct)9.144
Predicted water/gas partition coefficient (QPlogPw)3.308
Predicted octanol/water partition coefficient (QPlogPo/w)3.576
Predicted aqueous solubility (QPlogS)-4.033
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.288
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.606
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3628.5
Predicted brain/blood partition coefficient (QPlogBB)0.055
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1992.27
Predicted skin permeability, log Kp (QPlogKp)-1.968
PM3 calculated ionization potential (IP(ev))8.755
PM3 calculated electron affinity (EA(eV))-0.352
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.498
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)21.034
Number of nitrogen and oxygen atoms (#NandO)1
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
O95622ADCY5Adenylate cyclase type 5T19531SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1

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