Detailed Information for D01040

Basic information about inhibitors

IPAD-DB ID D01040
Name 8-epi-prostaglandin F2alpha
Category Drugs
2D Structure
3D Structure
Molecular Formula C 2 0 H 3 4 O 5
Molecular Weight 354.5
IUPAC Name (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1
InChIKey PXGPLTODNUVGFL-NAPLMKITSA-N
Canonical SMILES CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O
PubChem CID 5282263
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) 354.48
Hac(Computed by SwissADME) 25
Volume(Computed by ADMETlab 2.0) 381.961
Density(Computed by ADMETlab 2.0) 0.927
nRing(Computed by ADMETlab 2.0) 1
MaxRing(Computed by ADMETlab 2.0) 5
nHet(Computed by ADMETlab 2.0) 5
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 8
Flexibility(Computed by ADMETlab 2.0) 1.5
Stero Centers(Computed by ADMETlab 2.0) 5
LogS(Computed by ADMETlab 2.0) -3.396
LogD(Computed by ADMETlab 2.0) 1.841

ADMET properties

logP(Computed by ADMETlab 2.0) 3.21
TPSA(Computed by SwissADME) 97.99
Hbond Acceptor(Computed by SwissADME) 5
Hbond Donor(Computed by SwissADME) 4
Rotatable Bonds(Computed by SwissADME) 12

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
BBB(blood-brain barrier) Permeant(Computed by SwissADME) No
P-gp Substrate(Computed by SwissADME) Yes
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) -6.53

Druglikeness

Lipinski(Computed by SwissADME) 0
Ghose(Computed by SwissADME) 0
Veber(Computed by SwissADME) 1
Egan(Computed by SwissADME) 0
Muegge(Computed by SwissADME) 0
Bioavailability Score(Computed by SwissADME) 0.56