Basic information about inhibitors

IPAD-DB ID	C00718
Name	β-Santalol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 2 4 O
Molecular Weight	220.35 g/mol
IUPAC Name	(Z)-2-methyl-5-[(1S, 2R, 4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
InChI	InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5, 13-14, 16H, 2, 4, 6-10H2, 1, 3H3/b11-5-/t13-, 14+, 15+/m1/s1
InChIKey	OJYKYCDSGQGTRJ-GQYWAMEOSA-N
Canonical SMILES	CC(=CCCC1(C2CCC(C2)C1=C)C)CO
PubChem CID	6857681
DrugBank Accession Number	-
CAS Registry Number	77-42-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Help maintain protein homeostasis in C. elegans, inhibit Aβ1-42 aggregation
Research Models	In C. elegans, Molecular Modeling, in vitro
Main Source	Sandalwood
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	220.35
Hac(Computed by SwissADME)	16
Volume(Computed by ADMETlab 2.0)	254.401
Density(Computed by ADMETlab 2.0)	0.865
nRing(Computed by ADMETlab 2.0)	2
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)	0.4
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-4.273
LogD(Computed by ADMETlab 2.0)	3.391

ADMET properties

logP(Computed by ADMETlab 2.0)	3.718
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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
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)	-4.14

Druglikeness

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