Basic information about inhibitors

IPAD-DB ID	C00786
Name	Vitamin A
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 3 0 O
Molecular Weight	286.5 g/mol
IUPAC Name	(2E, 4E, 6E, 8E)-3, 7-dimethyl-9-(2, 6, 6-trimethylcyclohexen-1-yl)nona-2, 4, 6, 8-tetraen-1-ol
InChI	InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19, 4)5/h6, 8-9, 11-13, 21H, 7, 10, 14-15H2, 1-5H3/b9-6+, 12-11+, 16-8+, 17-13+
InChIKey	FPIPGXGPPPQFEQ-OVSJKPMPSA-N
Canonical SMILES	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
PubChem CID	445354
DrugBank Accession Number	-
CAS Registry Number	68-26-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Inhibite the extension of fAβ(1– 40) and fAβ(1 – 42)
Research Models	In HEK 293 cell, in vitro
Main Source	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	286.45
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	341.528
Density(Computed by ADMETlab 2.0)	0.838
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	10
Flexibility(Computed by ADMETlab 2.0)	0.5
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.276
LogD(Computed by ADMETlab 2.0)	4.224

ADMET properties

logP(Computed by ADMETlab 2.0)	5.785
TPSA(Computed by SwissADME)	20.23
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
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)	-4.01

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55