Basic information about inhibitors

IPAD-DB ID	C01171
Name	Phytocannabinoids
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 8 O 3
Molecular Weight	316.43 g/mol
IUPAC Name	(1'S, 6'R)-4-pentyl-6'-(prop-1-en-2-yl)-1', 4', 5', 6'-tetrahydro-[1, 1'-biphenyl]-2, 3', 6-triol
InChI	InChI=1S/C20H28O3/c1-4-5-6-7-14-10-18(22)20(19(23)11-14)17-12-15(21)8-9-16(17)13(2)3/h10-12, 16-17, 21-23H, 2, 4-9H2, 1, 3H3/t16-, 17+/m0/s1
InChIKey	GBCURTPLIMLGFP-DLBZAZTESA-N
Canonical SMILES	OC1=C[C@@H](C2=C(O)C=C(CCCCC)C=C2O)[C@H](C(C)=C)CC1
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

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	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	316.43
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	350.552
Density(Computed by ADMETlab 2.0)	0.902
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
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)	-3.544
LogD(Computed by ADMETlab 2.0)	4.069

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	60.69 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	3
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)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-4.12 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes; 0 violation
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