IPAD-DB ID | S00189 |
Name | 4-(dimethylamino)phenol |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 8 H 1 1 N O |
Molecular Weight | 137.18 g/mol |
IUPAC Name | 4-(dimethylamino)phenol |
InChI | InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6, 10H, 1-2H3 |
InChIKey | JVVRCYWZTJLJSG-UHFFFAOYSA-N |
Canonical SMILES | CN(C)C1=CC=C(C=C1)O |
PubChem CID | 22174 |
DrugBank Accession Number | - |
CAS Registry Number | 619-60-3 |
Molecular Weight(Computed by SwissADME) | 137.18 |
Hac(Computed by SwissADME) | 10 |
Volume(Computed by ADMETlab 2.0) | 150.245 |
Density(Computed by ADMETlab 2.0) | 0.912 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 2 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 6 |
Flexibility(Computed by ADMETlab 2.0) | 0.167 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -1.365 |
LogD(Computed by ADMETlab 2.0) | 1.773 |
logP(Computed by ADMETlab 2.0) | 1.504 |
TPSA(Computed by SwissADME) | 23.47 |
Hbond Acceptor(Computed by SwissADME) | 1 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 1 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
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) | -5.62 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |