Basic information about inhibitors

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

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	The Aβ pentamer
Main Source	-
Ref. Link

Physicochemical properties

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

ADMET properties

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

Pharmacokinetics

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

Druglikeness

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