IPAD-DB ID | C00407 |
Name | Anhydrolycorine |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 6 H 1 3 N O 2 |
Molecular Weight | 251.28g/mol |
IUPAC Name | 5, 7-dioxa-12-azapentacyclo[10.6.1.02, 10.04, 8.015, 19]nonadeca-1(18), 2, 4(8), 9, 15(19), 16-hexaene |
InChI | InChI=1S/C16H13NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h1-3, 6-7H, 4-5, 8-9H2 |
InChIKey | NWJBCDNATQJZOD-UHFFFAOYSA-N |
Canonical SMILES | C1CN2CC3=CC4=C(C=C3C5=CC=CC1=C52)OCO4 |
PubChem CID | 619567 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 251.28 |
Hac(Computed by SwissADME) | 19 |
Volume(Computed by ADMETlab 2.0) | 255.268 |
Density(Computed by ADMETlab 2.0) | 0.984 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 18 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 23 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -6.308 |
LogD(Computed by ADMETlab 2.0) | 3.386 |
logP(Computed by ADMETlab 2.0) | 2.96 |
TPSA(Computed by SwissADME) | 21.70 Ų |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 0 |
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) | 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) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.34 cm/s |
Lipinski(Computed by SwissADME) | Yes, 0 violation |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | Yes |
Muegge(Computed by SwissADME) | Yes |
Bioavailability Score(Computed by SwissADME) | 0.55 |