Basic information about inhibitors

IPAD-DB ID	D01367
Name	Carbenoxolone
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 3 4 H 5 0 O 7
Molecular Weight	570.8 g/mol
IUPAC Name	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
InChI	InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
InChIKey	OBZHEBDUNPOCJG-WBXJDKIVSA-N
Canonical SMILES	CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
PubChem CID	636403
DrugBank Accession Number	-
CAS Registry Number	5697-56-3

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42
Effects	Reverse the Aβ42 oligomer-induced anxiety-related behavior in rats, prevent the Aβ42 oligomer-induced memory impairments in active avoidance test, reverse Aβ42 oligomer-induced neurodegeneration
Research Models	In SD rats
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	570.76
Hac(Computed by SwissADME)	41
Volume(Computed by ADMETlab 2.0)	602.187
Density(Computed by ADMETlab 2.0)	0.947
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.2
Stero Centers(Computed by ADMETlab 2.0)	8
LogS(Computed by ADMETlab 2.0)	-4.65
LogD(Computed by ADMETlab 2.0)	4.791

ADMET properties

logP(Computed by ADMETlab 2.0)	4.639
TPSA(Computed by SwissADME)	117.97
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	2
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)	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)	-5.88

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.56