IPAD-DB ID | C00584 |
Name | Cannabicyclol (CBL) |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 3 0 O 2 |
Molecular Weight | 314.5 g/mol |
IUPAC Name | 9, 13, 13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02, 7.012, 14]tetradeca-2, 4, 6-trien-3-ol |
InChI | InChI=1S/C21H30O2/c1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14, 2)3/h11-12, 14, 18-19, 22H, 5-10H2, 1-4H3 |
InChIKey | IGHTZQUIFGUJTG-UHFFFAOYSA-N |
Canonical SMILES | CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O |
PubChem CID | 30607 |
DrugBank Accession Number | - |
CAS Registry Number | 21366-63-2 |
Molecular Weight(Computed by SwissADME) | 314.46 |
Hac(Computed by SwissADME) | 23 |
Volume(Computed by ADMETlab 2.0) | 347.217 |
Density(Computed by ADMETlab 2.0) | 0.905 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 13 |
nHet(Computed by ADMETlab 2.0) | 2 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 17 |
Flexibility(Computed by ADMETlab 2.0) | 0.235 |
Stero Centers(Computed by ADMETlab 2.0) | 4 |
LogS(Computed by ADMETlab 2.0) | -5.687 |
LogD(Computed by ADMETlab 2.0) | 5.108 |
logP(Computed by ADMETlab 2.0) | |
TPSA(Computed by SwissADME) | 29.46 Ų |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 4 |
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) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -3.96 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: MLOGP>4.15 |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | Yes |
Muegge(Computed by SwissADME) | No, 1 violation: XLOGP3>5 |
Bioavailability Score(Computed by SwissADME) | 0.55 |