Basic information about inhibitors

IPAD-DB ID	C00070
Name	24-Ethyl-cholest-7-ene-3, 5, 6-triol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 9 H 5 0 O 3
Molecular Weight	446.7g/mol
IUPAC Name	(3S, 9S, 10R, 13R, 14R, 17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10, 13-dimethyl-1, 2, 3, 4, 6, 9, 11, 12, 14, 15, 16, 17-dodecahydrocyclopenta[a]phenanthrene-3, 5, 6-triol
InChI	InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29, 6)25(22)13-14-27(23, 24)5/h16, 18-21, 23-26, 30-32H, 7-15, 17H2, 1-6H3/t19-, 20?, 21+, 23-, 24+, 25+, 26?, 27-, 28-, 29?/m1/s1
InChIKey	OZIAZQBXQMKSLA-XMWGPCPVSA-N
Canonical SMILES	CCC(CCC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C)C(C)C
PubChem CID	44407137
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	12.6 ± 0.04 μM(AChE), 2.5 ± 0.02 μM(BChE)
EC50	-
IC50	13.7 ± 0.02 μM(AChE), 2.0 ± 0.05 μM(BChE)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro
Main Source	From Haloxylon recurvum
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	446.71
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	499.648
Density(Computed by ADMETlab 2.0)	0.893
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.3
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-5.309
LogD(Computed by ADMETlab 2.0)	5.349

ADMET properties

logP(Computed by ADMETlab 2.0)	6.11
TPSA(Computed by SwissADME)	60.69 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
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)	-4.12 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MLOGP>4.15
Ghose(Computed by SwissADME)	No, 3 violations: WLOGP>5.6, MR>130, #atoms>70
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 1 violation: WLOGP>5.88
Muegge(Computed by SwissADME)	No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME)	0.55