IPAD-DB ID | C00303 |
Name | Trans-Caryophyllene |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 5 H 2 4 |
Molecular Weight | 204.35 g/mol |
IUPAC Name | (1R, 4E, 9S)-4, 11, 11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene |
InChI | InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3, 4)14(13)9-8-11/h6, 13-14H, 2, 5, 7-10H2, 1, 3-4H3/b11-6+/t13-, 14-/m1/s1 |
InChIKey | NPNUFJAVOOONJE-GFUGXAQUSA-N |
Canonical SMILES | CC1=CCCC(=C)C2CC(C2CC1)(C)C |
PubChem CID | 5281515 |
DrugBank Accession Number | - |
CAS Registry Number | 87-44-5 |
Molecular Weight(Computed by SwissADME) | 204.35 |
Hac(Computed by SwissADME) | 15 |
Volume(Computed by ADMETlab 2.0) | 245.61 |
Density(Computed by ADMETlab 2.0) | 0.831 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 11 |
nHet(Computed by ADMETlab 2.0) | 0 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 13 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 2 |
LogS(Computed by ADMETlab 2.0) | -6.163 |
LogD(Computed by ADMETlab 2.0) | 4.682 |
logP(Computed by ADMETlab 2.0) | 5.906 |
TPSA(Computed by SwissADME) | 0 |
Hbond Acceptor(Computed by SwissADME) | 0 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
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) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -4.44 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |