IPAD-DB ID | C00348 |
Name | Infractopicrin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 7 H 1 3 C l N 2 O |
Molecular Weight | 296.7 g/mol |
IUPAC Name | 1-aza-11-azoniapentacyclo[9.6.2.02, 7.08, 18.015, 19]nonadeca-2, 4, 6, 8(18), 9, 11(19), 15-heptaen-17-one;chloride |
InChI | InChI=1S/C17H13N2O.ClH/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18;/h1-2, 5-7, 9-10H, 3-4, 8H2;1H/q+1;/p-1 |
InChIKey | ANXYOVQDHIBQTM-UHFFFAOYSA-M |
Canonical SMILES | C1CC2=CC(=O)N3C4=CC=CC=C4C5=C3C2=[N+](C1)C=C5.[Cl-] |
PubChem CID | 46228995 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 296.75 |
Hac(Computed by SwissADME) | 21 |
Volume(Computed by ADMETlab 2.0) | 270.816 |
Density(Computed by ADMETlab 2.0) | 0.964 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 17 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 1 |
nRig(Computed by ADMETlab 2.0) | 24 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -6.072 |
LogD(Computed by ADMETlab 2.0) | 3.279 |
logP(Computed by ADMETlab 2.0) | 3.296 |
TPSA(Computed by SwissADME) | 25.36 |
Hbond Acceptor(Computed by SwissADME) | 1 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) |
GI Absorption(Computed by SwissADME) | Low |
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) | -5.82 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |