Basic information about inhibitors

IPAD-DB ID	C01305
Name	D-sphingosine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 3 7 N O 2
Molecular Weight	299.5g/mol
IUPAC Name	(E, 2S, 3R)-2-aminooctadec-4-ene-1, 3-diol
InChI	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15, 17-18, 20-21H, 2-13, 16, 19H2, 1H3/b15-14+/t17-, 18+/m0/s1
InChIKey	WWUZIQQURGPMPG-KRWOKUGFSA-N
Canonical SMILES	CCCCCCCCCCCCCC=CC(C(CO)N)O
PubChem CID	5280335
DrugBank Accession Number	-
CAS Registry Number	123-78-4

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)	299.49
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	345.825
Density(Computed by ADMETlab 2.0)	0.865
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	1
Flexibility(Computed by ADMETlab 2.0)	15
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.059
LogD(Computed by ADMETlab 2.0)	3.624

ADMET properties

logP(Computed by ADMETlab 2.0)	3.92
TPSA(Computed by SwissADME)	66.48 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	15

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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-4.38 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	No, 1 violation: Rotors>10
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME)	0.55