Basic information about inhibitors

IPAD-DB ID	S00198
Name	TCEP
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 9 H 1 5 O 6 P
Molecular Weight	250.19 g/mol
IUPAC Name	3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
InChI	InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2, (H, 10, 11)(H, 12, 13)(H, 14, 15)
InChIKey	PZBFGYYEXUXCOF-UHFFFAOYSA-N
Canonical SMILES	C(CP(CCC(=O)O)CCC(=O)O)C(=O)O
PubChem CID	119411
DrugBank Accession Number	-
CAS Registry Number	5961-85-3

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	hen egg-white lysozyme
Effects	The fibrillation was suppressed by TCEP in a dose-dependent manner
Research Models	In vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	250.19
Hac(Computed by SwissADME)	16
Volume(Computed by ADMETlab 2.0)	228.88
Density(Computed by ADMETlab 2.0)	1.093
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	3
Flexibility(Computed by ADMETlab 2.0)	3
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-0.468
LogD(Computed by ADMETlab 2.0)	-0.43

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.819
TPSA(Computed by SwissADME)	125.49
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	9

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.94

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.56