Basic information about inhibitors

IPAD-DB ID	C00427
Name	Betulin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 0 H 5 0 O 2
Molecular Weight	442.7g/mol
IUPAC Name	(1R, 3aS, 5aR, 5bR, 7aR, 9S, 11aR, 11bR, 13aR, 13bR)-3a-(hydroxymethyl)-5a, 5b, 8, 8, 11a-pentamethyl-1-prop-1-en-2-yl-1, 2, 3, 4, 5, 6, 7, 7a, 9, 10, 11, 11b, 12, 13, 13a, 13b-hexadecahydrocyclopenta[a]chrysen-9-ol
InChI	InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3, 4)22(27)11-14-29(23, 28)7/h20-25, 31-32H, 1, 8-18H2, 2-7H3/t20-, 21+, 22-, 23+, 24-, 25+, 27-, 28+, 29+, 30+/m0/s1
InChIKey	FVWJYYTZTCVBKE-ROUWMTJPSA-N
Canonical SMILES	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
PubChem CID	72326
DrugBank Accession Number	-
CAS Registry Number	473-98-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In vitro, Molecular docking, molecular dynamics (MD) simulations
Main Source	From Morus macroura leaf
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	442.72
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	499.598
Density(Computed by ADMETlab 2.0)	0.885
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	21
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	26
Flexibility(Computed by ADMETlab 2.0)	0.077
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-5.112
LogD(Computed by ADMETlab 2.0)	4.947

ADMET properties

logP(Computed by ADMETlab 2.0)	7
TPSA(Computed by SwissADME)	40.46 Ų
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	2

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)	-3.12 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