Basic information about inhibitors

IPAD-DB ID	C00978
Name	Asiatic Acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 0 H 4 8 O 5
Molecular Weight	488.7g/mol
IUPAC Name	(1S, 2R, 4aS, 6aR, 6aS, 6bR, 8aR, 9R, 10R, 11R, 12aR, 14bS)-10, 11-dihydroxy-9-(hydroxymethyl)-1, 2, 6a, 6b, 9, 12a-hexamethyl-2, 3, 4, 5, 6, 6a, 7, 8, 8a, 10, 11, 12, 13, 14b-tetradecahydro-1H-picene-4a-carboxylic acid
InChI	InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4, 16-31)21(26)10-11-29(22, 28)6/h7, 17-18, 20-24, 31-33H, 8-16H2, 1-6H3, (H, 34, 35)/t17-, 18+, 20-, 21-, 22-, 23+, 24+, 26+, 27+, 28-, 29-, 30+/m1/s1
InChIKey	JXSVIVRDWWRQRT-UYDOISQJSA-N
Canonical SMILES	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
PubChem CID	119034
DrugBank Accession Number	-
CAS Registry Number	464-92-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 pentamer
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	488.7
Hac(Computed by SwissADME)	35
Volume(Computed by ADMETlab 2.0)	523.332
Density(Computed by ADMETlab 2.0)	0.933
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	22
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	27
Flexibility(Computed by ADMETlab 2.0)	0.074
Stero Centers(Computed by ADMETlab 2.0)	12
LogS(Computed by ADMETlab 2.0)	-3.91
LogD(Computed by ADMETlab 2.0)	4.118

ADMET properties

logP(Computed by ADMETlab 2.0)	5.03
TPSA(Computed by SwissADME)	97.99 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	2

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)	-5.23 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 3 violations: MW>480, MR>130, #atoms>70
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME)	0.56