Compound ID	CDAMM01484
Common name	S-4-amino-4,5-dihydro-2-thiophenecarboxylate
IUPAC name	3-amino-2,3-dihydrothiophene-5-carboxylic acid
Molecular formula	C₅H₇NO₂S

Experimental data

Retention time	0.36
Adduct	[M+H]+
Actual mz	146.026
Theoretical mz	146.027
Error	8.05
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9653

Identifiers and class information

Inchi key	UPSMRUXNZUWKMB-VKHMYHEASA-N
Smiles	O=C(O)C=1SCC(N)C1
Superclass	Organoheterocyclic compounds
Class	Dihydrothiophenes

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10419317
PlantCyc ID	CPD-12132
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
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)	145.176
Computed dipole moment(dipole)	6.561
Total solvent accessible surface area (SASA)	321.996
Hydrophobic component of SASA (FOSA)	75.629
Hydrophilic component of SASA (FISA)	168.402
Pie component of the SASA (PISA)	33.525
Weakly polar component of the SASA (WPSA)	44.441
Total solvent accesible volume (volume)	487.494
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0883102
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0188269
Globularity descriptor (glob)	0.930311
Predicted polarizability in cubic angstroms (QPpolrz)	12.391
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.261
Predicted octanol/gas partition coefficient (QPlogPoct)	11.286
Predicted water/gas partition coefficient (QPlogPw)	9.283
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.136
Predicted aqueous solubility (QPlogS)	-0.477
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.061
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.738
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	15.829
Predicted brain/blood partition coefficient (QPlogBB)	-0.347
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	13.801
Predicted skin permeability, log Kp (QPlogKp)	-6.376
PM3 calculated ionization potential (IP(ev))	9.323
PM3 calculated electron affinity (EA(eV))	0.482
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.887
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	35.909
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)	77.851
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P04181	OAT	Ornithine aminotransferase, mitochondrial	T62073	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names