Basic information about inhibitors

IPAD-DB ID	C00078
Name	Lawsaritol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 9 H 5 0 O
Molecular Weight	414.7g/mol
IUPAC Name	(3S, 8S, 9S, 10R, 13R, 14S, 17R)-17-[(2R, 5R)-5-ethyl-6-methylheptan-2-yl]-10, 13-dimethyl-2, 3, 6, 7, 8, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22, 5)27(24)15-17-29(25, 26)6/h18-21, 23-27, 30H, 7-17H2, 1-6H3/t20-, 21-, 23+, 24+, 25-, 26+, 27+, 28+, 29-/m1/s1
InChIKey	BBTIMXAYZRWPNG-VJSFXXLFSA-N
Canonical SMILES	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C)C(C)C
PubChem CID	14890646
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	16.1 ± 0.01 μM(AChE), 3.7 ± 0.05 μM(BChE)
EC50	-
IC50	15.2 ± 0.05 μM(AChE), 3.9 ± 0.06 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
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	414.71
Hac(Computed by SwissADME)	30
Volume(Computed by ADMETlab 2.0)	482.068
Density(Computed by ADMETlab 2.0)	0.86
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
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)	0.3
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-6.632
LogD(Computed by ADMETlab 2.0)	6.182

ADMET properties

logP(Computed by ADMETlab 2.0)	8.02
TPSA(Computed by SwissADME)	20.23 Ų
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	6

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)	-2.16 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, 2 violations: XLOGP3>5, Heteroatoms<2
Bioavailability Score(Computed by SwissADME)	0.55