Detailed Information for D00129

Basic information about inhibitors

IPAD-DB ID D00129
Name 1,1,1,2,2-pentafluoro-7-phenylheptan-3-one
Category Drugs
2D Structure
3D Structure
Molecular Formula C 1 3 H 1 3 F 5 O
Molecular Weight 280.23
IUPAC Name 1,1,1,2,2-pentafluoro-7-phenylheptan-3-one
InChI InChI=1S/C13H13F5O/c14-12(15,13(16,17)18)11(19)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey ROPVXAWEVYWEQY-UHFFFAOYSA-N
Canonical SMILES C1=CC=C(C=C1)CCCCC(=O)C(C(F)(F)F)(F)F
PubChem CID 24995215
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
Effects -
Research Models -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 280.23
Hac(Computed by SwissADME) 19
Volume(Computed by ADMETlab 2.0) 253.43
Density(Computed by ADMETlab 2.0) 1.105
nRing(Computed by ADMETlab 2.0) 1
MaxRing(Computed by ADMETlab 2.0) 6
nHet(Computed by ADMETlab 2.0) 6
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 7
Flexibility(Computed by ADMETlab 2.0) 1
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -4.601
LogD(Computed by ADMETlab 2.0) 3.454

ADMET properties

logP(Computed by ADMETlab 2.0) 3.735
TPSA(Computed by SwissADME) 17.07
Hbond Acceptor(Computed by SwissADME) 6
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME) 7

Pharmacokinetics

GI Absorption(Computed by SwissADME) Low
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) 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) -4.8

Druglikeness

Lipinski(Computed by SwissADME) 0
Ghose(Computed by SwissADME) 1
Veber(Computed by SwissADME) 0
Egan(Computed by SwissADME) 1
Muegge(Computed by SwissADME) 1
Bioavailability Score(Computed by SwissADME) 0.55