IPAD-DB ID | C00583 |
Name | Cannabielsoin (CBE) |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 3 0 O 3 |
Molecular Weight | 330.5 g/mol |
IUPAC Name | (5aS, 6S, 9R, 9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7, 8, 9, 9a-tetrahydro-5aH-dibenzofuran-1, 6-diol |
InChI | InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20, 4)23/h11-12, 15, 18, 20, 22-23H, 2, 5-10H2, 1, 3-4H3/t15-, 18+, 20-, 21-/m0/s1 |
InChIKey | RBEAVAMWZAJWOI-MTOHEIAKSA-N |
Canonical SMILES | CCCCCC1=CC(=C2C3C(CCC(C3OC2=C1)(C)O)C(=C)C)O |
PubChem CID | 162113 |
DrugBank Accession Number | - |
CAS Registry Number | 52025-76-0 |
Molecular Weight(Computed by SwissADME) | 330.46 |
Hac(Computed by SwissADME) | 24 |
Volume(Computed by ADMETlab 2.0) | 361.928 |
Density(Computed by ADMETlab 2.0) | 0.912 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 13 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 16 |
Flexibility(Computed by ADMETlab 2.0) | 0.312 |
Stero Centers(Computed by ADMETlab 2.0) | 4 |
LogS(Computed by ADMETlab 2.0) | -3.891 |
LogD(Computed by ADMETlab 2.0) | 4.363 |
logP(Computed by ADMETlab 2.0) | |
TPSA(Computed by SwissADME) | 49.69 Ų |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 5 |
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) | No |
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) | -4.46 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) | No, 1 violation: XLOGP3>5 |
Bioavailability Score(Computed by SwissADME) | 0.55 |