Compound ID	CDAMM00996
Common name	(2R)-2-Hydroxy-2-methylbutanenitrile
IUPAC name	2-hydroxy-2-methylbutanenitrile
Molecular formula	C₅H₉NO

Experimental data

Retention time	12.61
Adduct	[M+K]+
Actual mz	138.03
Theoretical mz	138.032
Error	9.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3563

Identifiers and class information

Inchi key	VMEHOTODTPXCKT-MLHKIVSYNA-N
Smiles	N#CC(O)(C)CC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0060309
KNApSAcK ID
FooDB ID	FDB030109
DrugBank ID
ChEBI ID	CHEBI:60908
Pubchem Compound ID	97823
PlantCyc ID	CPD-10276
UNPD ID	UNPD105379
Coconut ID	CNP0366563
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	99.132
Computed dipole moment(dipole)	6.347
Total solvent accessible surface area (SASA)	305.719
Hydrophobic component of SASA (FOSA)	199.185
Hydrophilic component of SASA (FISA)	103.807
Pie component of the SASA (PISA)	2.726
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	454.27
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.25
Free energy of solvation of dipole (dip^2/V)	0.0886836
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0073597
Globularity descriptor (glob)	0.934801
Predicted polarizability in cubic angstroms (QPpolrz)	10.126
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.498
Predicted octanol/gas partition coefficient (QPlogPoct)	6.299
Predicted water/gas partition coefficient (QPlogPw)	4.198
Predicted octanol/water partition coefficient (QPlogPo/w)	0.705
Predicted aqueous solubility (QPlogS)	-0.869
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.485
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.6
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1026.82
Predicted brain/blood partition coefficient (QPlogBB)	-0.409
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	509.066
Predicted skin permeability, log Kp (QPlogKp)	-3.135
PM3 calculated ionization potential (IP(ev))	11.693
PM3 calculated electron affinity (EA(eV))	-1.26
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.658
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	84.972
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)	47.017
Number of nitrogen and oxygen atoms (#NandO)	2
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