Basic information about inhibitors

IPAD-DB ID	C00142
Name	Sulforaphane
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 6 H 1 1 N O S 2
Molecular Weight	177.3g/mol
IUPAC Name	1-isothiocyanato-4-methylsulfinylbutane
InChI	InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2, 1H3
InChIKey	SUVMJBTUFCVSAD-UHFFFAOYSA-N
Canonical SMILES	CS(=O)CCCCN=C=S
PubChem CID	5350
DrugBank Accession Number	-
CAS Registry Number	4478-93-7

Biological activity data

Ki	3.1 μM(BACE1)
EC50	-
IC50	2.80 ± 0.19 μM(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	PASS
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	In Silico Docking Simulation
Main Source	An isothiocyanate found in cruciferous vegetables
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	177.29
Hac(Computed by SwissADME)	10
Volume(Computed by ADMETlab 2.0)	163.864
Density(Computed by ADMETlab 2.0)	1.08
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	2
Flexibility(Computed by ADMETlab 2.0)	2.5
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	0.117
LogD(Computed by ADMETlab 2.0)	-0.433

ADMET properties

logP(Computed by ADMETlab 2.0)	0.636
TPSA(Computed by SwissADME)	80.73
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.38

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55