IPAD-DB ID | C00200 |
Name | Umbelliferone |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 9 H 6 O 3 |
Molecular Weight | 162.14g/mol |
IUPAC Name | 7-hydroxychromen-2-one |
InChI | InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5, 10H |
InChIKey | ORHBXUUXSCNDEV-UHFFFAOYSA-N |
Canonical SMILES | C1=CC(=CC2=C1C=CC(=O)O2)O |
PubChem CID | 5281426 |
DrugBank Accession Number | - |
CAS Registry Number | 93-35-6 |
Molecular Weight(Computed by SwissADME) | 162.14 |
Hac(Computed by SwissADME) | 12 |
Volume(Computed by ADMETlab 2.0) | 160.296 |
Density(Computed by ADMETlab 2.0) | 1.011 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 12 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -2.201 |
LogD(Computed by ADMETlab 2.0) | 1.249 |
logP(Computed by ADMETlab 2.0) | 1.5 |
TPSA(Computed by SwissADME) | 50.44 Ų |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 0 |
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) | 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) | -6.31 cm/s |
Lipinski(Computed by SwissADME) | Yes, 0 violation |
Ghose(Computed by SwissADME) | No, 1 violation: #atoms<20 |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | Yes |
Muegge(Computed by SwissADME) | No, 1 violation: MW<200 |
Bioavailability Score(Computed by SwissADME) | 0.55 |