Basic information about inhibitors

IPAD-DB ID	C00731
Name	Cryptotanshinone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 0 O 3
Molecular Weight	296.4 g/mol
IUPAC Name	(1R)-1, 6, 6-trimethyl-2, 7, 8, 9-tetrahydro-1H-naphtho[1, 2-g][1]benzofuran-10, 11-dione
InChI	InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13, 2)3)15(12)17(21)16(20)14(10)18/h6-7, 10H, 4-5, 8-9H2, 1-3H3/t10-/m0/s1
InChIKey	GVKKJJOMQCNPGB-JTQLQIEISA-N
Canonical SMILES	CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
PubChem CID	160254
DrugBank Accession Number	DB15579
CAS Registry Number	35825-57-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) Diminishes fibril formation, (2)attenuation of Aβ deposits amelioration of spatial learning and memory deficits,
Research Models	APP/PS1 mice
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	296.36
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	313.506
Density(Computed by ADMETlab 2.0)	0.945
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.916
LogD(Computed by ADMETlab 2.0)	3.87

ADMET properties

logP(Computed by ADMETlab 2.0)	3.44
TPSA(Computed by SwissADME)	43.37 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	0

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.41 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)	Yes
Bioavailability Score(Computed by SwissADME)	0.85