Detailed Information for D01025

Basic information about inhibitors

IPAD-DB ID D01025
Name 7,8-dihydrobiopterin
Category Drugs
2D Structure
3D Structure
Molecular Formula C 9 H 1 3 N 5 O 3
Molecular Weight 239.23
IUPAC Name 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one
InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1
InChIKey FEMXZDUTFRTWPE-DZSWIPIPSA-N
Canonical SMILES CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O
PubChem CID 135398687
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) 239.23
Hac(Computed by SwissADME) 17
Volume(Computed by ADMETlab 2.0) 217.916
Density(Computed by ADMETlab 2.0) 1.097
nRing(Computed by ADMETlab 2.0) 2
MaxRing(Computed by ADMETlab 2.0) 2
nHet(Computed by ADMETlab 2.0) 8
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 14
Flexibility(Computed by ADMETlab 2.0) 0.143
Stero Centers(Computed by ADMETlab 2.0) 2
LogS(Computed by ADMETlab 2.0) -2.546
LogD(Computed by ADMETlab 2.0) -1.188

ADMET properties

logP(Computed by ADMETlab 2.0) -2.121
TPSA(Computed by SwissADME) 136.62
Hbond Acceptor(Computed by SwissADME) 5
Hbond Donor(Computed by SwissADME) 5
Rotatable Bonds(Computed by SwissADME) 2

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) 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) -9.33

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