Basic information about inhibitors

IPAD-DB ID	C00578
Name	Cannabinodiol (CBND)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 6 O 2
Molecular Weight	310.4 g/mol
IUPAC Name	2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1, 3-diol
InChI	InChI=1S/C21H26O2/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/h9-13, 22-23H, 2, 5-8H2, 1, 3-4H3
InChIKey	TWKHUZXSTKISQC-UHFFFAOYSA-N
Canonical SMILES	CCCCCC1=CC(=C(C(=C1)O)C2=C(C=CC(=C2)C)C(=C)C)O
PubChem CID	11551346
DrugBank Accession Number	-
CAS Registry Number	39624-81-2

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)	310.43
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	353.784
Density(Computed by ADMETlab 2.0)	0.877
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)	15
Flexibility(Computed by ADMETlab 2.0)	0.2
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.781
LogD(Computed by ADMETlab 2.0)	4.657

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)	Yes
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)	-3.21 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