Basic information about inhibitors

IPAD-DB ID	C01297
Name	Begacestat
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 9 H 8 C l F 6 N O 3 S 2
Molecular Weight	391.7 g/mol
IUPAC Name	5-chloro-N-[(2S)-4, 4, 4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide
InChI	InChI=1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19, 20)17-4(3-18)7(8(11, 12)13)9(14, 15)16/h1-2, 4, 7, 17-18H, 3H2/t4-/m1/s1
InChIKey	PSXOKXJMVRSARX-SCSAIBSYSA-N
Canonical SMILES	C1=C(SC(=C1)Cl)S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F
PubChem CID	11269353
DrugBank Accession Number	DB12263
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	391.74
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	276.393
Density(Computed by ADMETlab 2.0)	1.414
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	13
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	1
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.747
LogD(Computed by ADMETlab 2.0)	3.12

ADMET properties

logP(Computed by ADMETlab 2.0)	2.845
TPSA(Computed by SwissADME)	103.02
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	7

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.04

Druglikeness

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