IPAD-DB ID | D01024 |
Name | 7,8-Dihydro-7,8-dihydroxybenzo(a)pyrene 9,10-oxide |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 1 4 O 3 |
Molecular Weight | 302.3 |
IUPAC Name | 4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol |
InChI | InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H |
InChIKey | DQEPMTIXHXSFOR-UHFFFAOYSA-N |
Canonical SMILES | C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2 |
PubChem CID | 41322 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 302.32 |
Hac(Computed by SwissADME) | 23 |
Volume(Computed by ADMETlab 2.0) | 308.416 |
Density(Computed by ADMETlab 2.0) | 0.979 |
nRing(Computed by ADMETlab 2.0) | 6 |
MaxRing(Computed by ADMETlab 2.0) | 19 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 26 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 4 |
LogS(Computed by ADMETlab 2.0) | -4.838 |
LogD(Computed by ADMETlab 2.0) | 3.056 |
logP(Computed by ADMETlab 2.0) | 3.76 |
TPSA(Computed by SwissADME) | 52.99 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 0 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
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) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.11 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |