Basic information about inhibitors

IPAD-DB ID	C01170
Name	Δ9-Tetrahydrocannabinol (Δ9-THC)
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	(6aR, 10aR)-6, 6, 9-trimethyl-3-pentyl-6a, 7, 8, 10a-tetrahydrobenzo[c]chromen-1-ol
InChI	InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3, 4)23-19(20)13-15/h11-13, 16-17, 22H, 5-10H2, 1-4H3/t16-, 17-/m1/s1
InChIKey	CYQFCXCEBYINGO-IAGOWNOFSA-N
Canonical SMILES	CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
PubChem CID	16078
DrugBank Accession Number	DB00470
CAS Registry Number	6465-30-1

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)	314.46
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	353.137
Density(Computed by ADMETlab 2.0)	0.89
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	16
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-2.006
LogD(Computed by ADMETlab 2.0)	4.954

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)	-3.27 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