Compound ID	CDAMM02106
Common name	Isopentanol
IUPAC name	3-methylbutan-1-ol
Molecular formula	C₅H₁₂O

Experimental data

Retention time	4.97
Adduct	[2M+Na]+
Actual mz	199.168
Theoretical mz	199.167
Error	6.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1881

Identifiers and class information

Inchi key	PHTQWCKDNZKARW-UHFFFAOYSA-N
Smiles	OCCC(C)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0006007
KNApSAcK ID	C00050468
FooDB ID	FDB008131
DrugBank ID	DB02296
ChEBI ID	CHEBI:15837
Pubchem Compound ID	31260
PlantCyc ID	CPD-7032
UNPD ID	UNPD34743
Coconut ID	CNP0115711
LipidMAPS ID	LMFA05000108
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	88.149
Computed dipole moment(dipole)	1.941
Total solvent accessible surface area (SASA)	304.001
Hydrophobic component of SASA (FOSA)	247.163
Hydrophilic component of SASA (FISA)	56.838
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	451.864
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.7
Free energy of solvation of dipole (dip^2/V)	0.0083381
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0055921
Globularity descriptor (glob)	0.93676
Predicted polarizability in cubic angstroms (QPpolrz)	10.003
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.143
Predicted octanol/gas partition coefficient (QPlogPoct)	4.624
Predicted water/gas partition coefficient (QPlogPw)	3.315
Predicted octanol/water partition coefficient (QPlogPo/w)	1.392
Predicted aqueous solubility (QPlogS)	-0.189
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.424
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.555
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2863.56
Predicted brain/blood partition coefficient (QPlogBB)	-0.049
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1542.45
Predicted skin permeability, log Kp (QPlogKp)	-2.279
PM3 calculated ionization potential (IP(ev))	10.838
PM3 calculated electron affinity (EA(eV))	-2.925
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.595
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	96.969
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)	23.184
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names