IPAD-DB ID | C00577 |
Name | (-)-D8-trans-Tetrahydrocannabinol (D8-THC) |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 3 0 O 2 |
Molecular Weight | 314.46 g/mol |
IUPAC Name | (6aR, 10aR)-6, 6, 9-trimethyl-3-pentyl-6a, 7, 10, 10a-tetrahydro-6H-benzo[c]chromen-1-ol |
InChI | InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3, 4)23-19(20)13-15/h9, 12-13, 16-17, 22H, 5-8, 10-11H2, 1-4H3/t16-, 17-/m1/s1 |
InChIKey | HCAWPGARWVBULJ-IAGOWNOFSA-N |
Canonical SMILES | CCCCCC(C=C1O)=CC2=C1[C@@]3([H])[C@@](C(C)(C)O2)([H])CC=C(C)C3 |
PubChem CID | - |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 314.46 |
Hac(Computed by SwissADME) | 23 |
Volume(Computed by ADMETlab 2.0) | 353.137 |
Density(Computed by ADMETlab 2.0) | 0.89 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 14 |
nHet(Computed by ADMETlab 2.0) | 2 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 16 |
Flexibility(Computed by ADMETlab 2.0) | 0.25 |
Stero Centers(Computed by ADMETlab 2.0) | 2 |
LogS(Computed by ADMETlab 2.0) | -3.03 |
LogD(Computed by ADMETlab 2.0) | 5.368 |
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) | -2.96 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 |