Detailed Information for D00934

Basic information about inhibitors

IPAD-DB ID D00934
Name 4-nitrophenyl 2-propylmethylphosphonate
Category Drugs
2D Structure
3D Structure
Molecular Formula C 1 0 H 1 4 N O 5 P
Molecular Weight 259.20
IUPAC Name 1-[methyl(propan-2-yloxy)phosphoryl]oxy-4-nitrobenzene
InChI InChI=1S/C10H14NO5P/c1-8(2)15-17(3,14)16-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3
InChIKey YSHVIWJFWCEDSQ-UHFFFAOYSA-N
Canonical SMILES CC(C)OP(=O)(C)OC1=CC=C(C=C1)[N+](=O)[O-]
PubChem CID 77324
DrugBank Accession Number -
CAS Registry Number -

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Acetylcholinesterase (AChE)
Effects -
Research Models -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 259.2
Hac(Computed by SwissADME) 17
Volume(Computed by ADMETlab 2.0) 237.189
Density(Computed by ADMETlab 2.0) 1.092
nRing(Computed by ADMETlab 2.0) 1
MaxRing(Computed by ADMETlab 2.0) 1
nHet(Computed by ADMETlab 2.0) 7
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 8
Flexibility(Computed by ADMETlab 2.0) 0.625
Stero Centers(Computed by ADMETlab 2.0) 1
LogS(Computed by ADMETlab 2.0) -2.386
LogD(Computed by ADMETlab 2.0) 2.043

ADMET properties

logP(Computed by ADMETlab 2.0) 2.123
TPSA(Computed by SwissADME) 91.16
Hbond Acceptor(Computed by SwissADME) 5
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME) 5

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) Yes
CYP2C19 Inhibitor(Computed by SwissADME) Yes
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) -6.52

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) 0.55