Basic information about inhibitors

IPAD-DB ID	C00994
Name	Octadecylsulfate
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 3 8 O 4 S
Molecular Weight	350.6g/mol
IUPAC Name	octadecyl hydrogen sulfate
InChI	InChI=1S/C18H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19, 20)21/h2-18H2, 1H3, (H, 19, 20, 21)
InChIKey	HVWGGPRWKSHASF-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCOS(=O)(=O)O
PubChem CID	8912
DrugBank Accession Number	-
CAS Registry Number	143-03-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	26 ± 14%（Aβ42 fibril）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 oligomers  and fibrils
Effects	-
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	350.56
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	373.554
Density(Computed by ADMETlab 2.0)	0.938
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	2
Flexibility(Computed by ADMETlab 2.0)	9
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.078
LogD(Computed by ADMETlab 2.0)	3.633

ADMET properties

logP(Computed by ADMETlab 2.0)	6.07
TPSA(Computed by SwissADME)	71.98 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	18

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
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)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-2.77 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: WLOGP>5.6
Veber(Computed by SwissADME)	No, 1 violation: Rotors>10
Egan(Computed by SwissADME)	No, 1 violation: WLOGP>5.88
Muegge(Computed by SwissADME)	No, 2 violations: XLOGP3>5, Rotors>15
Bioavailability Score(Computed by SwissADME)	0.85