Basic information about inhibitors

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

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	(1) The active component of marijuana, Δ9-tetrahydrocannabinol (THC), competitively inhibits the enzyme acetylcholinesterase (AChE) as well as prevents AChE-induced amyloid β-peptide (Aβ) aggregation,
Research Models	Molecular docking
Main Source	-
Ref. Link

Physicochemical properties

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

ADMET properties

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

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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-3.59 cm/s

Druglikeness

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