Basic information about inhibitors

IPAD-DB ID	C01306
Name	Galactosphingosine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 4 7 N O 7
Molecular Weight	461.6 g/mol
IUPAC Name	(2R, 3R, 4S, 5R, 6R)-2-[(E, 2S, 3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15, 18-24, 26-30H, 2-13, 16-17, 25H2, 1H3/b15-14+/t18-, 19+, 20+, 21-, 22-, 23+, 24+/m0/s1
InChIKey	HHJTWTPUPVQKNA-PIIMIWFASA-N
Canonical SMILES	CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O
PubChem CID	5280458
DrugBank Accession Number	-
CAS Registry Number	2238-90-6

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	From Callyspongia samarensis extracts
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	461.63
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	484.996
Density(Computed by ADMETlab 2.0)	0.951
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	2.571
Stero Centers(Computed by ADMETlab 2.0)	7
LogS(Computed by ADMETlab 2.0)	-2.452
LogD(Computed by ADMETlab 2.0)	3.164

ADMET properties

logP(Computed by ADMETlab 2.0)	3.181
TPSA(Computed by SwissADME)	145.63
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	6
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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.91

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55