Basic information about inhibitors

IPAD-DB ID	C01079
Name	Vitamin D
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 4 4 O
Molecular Weight	396.6 g/mol
IUPAC Name	(1S, 3Z)-3-[(2E)-2-[(1R, 3aS, 7aR)-1-[(E, 2R, 5R)-5, 6-dimethylhept-3-en-2-yl]-7a-methyl-2, 3, 3a, 5, 6, 7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
InChI	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26, 27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10, 12-13, 19-20, 22, 25-27, 29H, 4, 7-8, 11, 14-18H2, 1-3, 5-6H3/b10-9+, 23-12+, 24-13-/t20-, 22+, 25-, 26+, 27-, 28+/m0/s1
InChIKey	MECHNRXZTMCUDQ-RKHKHRCZSA-N
Canonical SMILES	CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
PubChem CID	5280793
DrugBank Accession Number	DB00153
CAS Registry Number	50-14-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	S-Shaped Aβ42
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	396.65
Hac(Computed by SwissADME)	29
Volume(Computed by ADMETlab 2.0)	465.419
Density(Computed by ADMETlab 2.0)	0.852
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-6.742
LogD(Computed by ADMETlab 2.0)	5.377

ADMET properties

logP(Computed by ADMETlab 2.0)	6.45
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)	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)	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)	-3.45

Druglikeness

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