Basic information about inhibitors

IPAD-DB ID	C00193
Name	5α, 8α-epidioxy-(24S)-ethyl-cholesta-6, 9(11), 22(E)-triene-3β-ol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	(3S, 5S, 8S, 10R, 13R, 14R, 17R)-17-((2R, 5S, E)-5-ethyl-6-methylhept-3-en-2-yl)-10, 13-dimethyl-1, 3, 4, 10, 12, 13, 14, 15, 16, 17-decahydro-2H-5, 8-epidioxycyclopenta[a]phenanthren-3-ol
InChI	InChI=1S/C29H44O3/c1-7-21(19(2)3)9-8-20(4)23-10-11-24-26(23, 5)14-13-25-27(6)15-12-22(30)18-28(27)16-17-29(24, 25)32-31-28/h8-9, 13, 16-17, 19-24, 30H, 7, 10-12, 14-15, 18H2, 1-6H3/b9-8+/t20-, 21-, 22+, 23-, 24-, 26-, 27-, 28-, 29+/m1/s1
InChIKey	YXXHYKUZOXXRTH-RARRPLSXSA-N
Canonical SMILES	CC(C)[C@H](CC)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@@]3(OO4)C=C[C@@]54C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	25.5 ± 0.01 μM(AChE), 5.0 ± 0.01 μM(BChE)
EC50	-
IC50	26.4 ± 0.03 μM(AChE), 6.9 ± 0.02 μM(BChE)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro
Main Source	From Haloxylon recurvum
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	440.66
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	485.819
Density(Computed by ADMETlab 2.0)	0.906
nRing(Computed by ADMETlab 2.0)	6
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)	24
Flexibility(Computed by ADMETlab 2.0)	0.208
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-5.895
LogD(Computed by ADMETlab 2.0)	5.083

ADMET properties

logP(Computed by ADMETlab 2.0)	6.286
TPSA(Computed by SwissADME)	38.69
Hbond Acceptor(Computed by SwissADME)	3
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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-4.25

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55