Basic information about inhibitors

IPAD-DB ID	D00030
Name	Mycostatin
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 4 7 H 7 5 N O 1 7
Molecular Weight	926.1 g/mol
IUPAC Name	(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
InChI	InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1
InChIKey	VQOXZBDYSJBXMA-RKEBNKJGSA-N
Canonical SMILES	CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
PubChem CID	6433272
DrugBank Accession Number	DB00646
CAS Registry Number	1400-61-9

Biological activity data

Ki	-
EC50	-
IC50	9.3 μM (Aβ ), >200 μM (Tau filaments)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects
Research Models	In vitro, Escherichia coli BL21 (DE3)
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	926.09
Hac(Computed by SwissADME)	65
Volume(Computed by ADMETlab 2.0)	935.137
Density(Computed by ADMETlab 2.0)	0.99
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	3
nHet(Computed by ADMETlab 2.0)	18
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	48
Flexibility(Computed by ADMETlab 2.0)	0.062
Stero Centers(Computed by ADMETlab 2.0)	19
LogS(Computed by ADMETlab 2.0)	-2.571
LogD(Computed by ADMETlab 2.0)	-1.013

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.368
TPSA(Computed by SwissADME)	319.61
Hbond Acceptor(Computed by SwissADME)	18
Hbond Donor(Computed by SwissADME)	12
Rotatable Bonds(Computed by SwissADME)	3

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)	-12.09

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	4
Bioavailability Score(Computed by SwissADME)	0.17