Basic information about inhibitors

IPAD-DB ID	C01169
Name	Cannabigerol (CBG)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 3 2 O 2
Molecular Weight	316.5 g/mol
IUPAC Name	2-[(2E)-3, 7-dimethylocta-2, 6-dienyl]-5-pentylbenzene-1, 3-diol
InChI	InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9, 12, 14-15, 22-23H, 5-8, 10-11, 13H2, 1-4H3/b17-12+
InChIKey	QXACEHWTBCFNSA-SFQUDFHCSA-N
Canonical SMILES	CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O
PubChem CID	5315659
DrugBank Accession Number	DB14734
CAS Registry Number	25654-31-3

Biological activity data

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

Molecular Weight(Computed by SwissADME)	316.48
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	367.614
Density(Computed by ADMETlab 2.0)	0.86
nRing(Computed by ADMETlab 2.0)	1
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)	8
Flexibility(Computed by ADMETlab 2.0)	1.125
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.761
LogD(Computed by ADMETlab 2.0)	4.995

ADMET properties

logP(Computed by ADMETlab 2.0)	7.746
TPSA(Computed by SwissADME)	40.46
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	9

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-2.96

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55