IPAD-DB ID | C00579 |
Name | Cannabidiol (CBD) |
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 | 2-[(1R, 6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1, 3-diol |
InChI | InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13, 17-18, 22-23H, 2, 5-10H2, 1, 3-4H3/t17-, 18+/m0/s1 |
InChIKey | QHMBSVQNZZTUGM-ZWKOTPCHSA-N |
Canonical SMILES | CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O |
PubChem CID | 644019 |
DrugBank Accession Number | DB09061 |
CAS Registry Number | 13956-29-1 |
Molecular Weight(Computed by SwissADME) | 314.46 |
Hac(Computed by SwissADME) | 23 |
Volume(Computed by ADMETlab 2.0) | 359.057 |
Density(Computed by ADMETlab 2.0) | 0.875 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 2 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 13 |
Flexibility(Computed by ADMETlab 2.0) | 0.462 |
Stero Centers(Computed by ADMETlab 2.0) | 2 |
LogS(Computed by ADMETlab 2.0) | -2.857 |
LogD(Computed by ADMETlab 2.0) | 4.64 |
logP(Computed by ADMETlab 2.0) | |
TPSA(Computed by SwissADME) | 40.46 Ų |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 6 |
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) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -3.59 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: MLOGP>4.15 |
Ghose(Computed by SwissADME) | No, 1 violation: WLOGP>5.6 |
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 |