Basic information about inhibitors

IPAD-DB ID	D00064
Name	Mannitol
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 6 H 1 4 O 6
Molecular Weight	182.17 g/mol
IUPAC Name	(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
InChI	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey	FBPFZTCFMRRESA-KVTDHHQDSA-N
Canonical SMILES	C(C(C(C(C(CO)O)O)O)O)O
PubChem CID	6251
DrugBank Accession Number	DB00742
CAS Registry Number	87-78-5

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	α-syn
Effects	Inhibit α-syn oligomer formation, inhibit α-syn fibril formation, affect secondary structure of α-syn aggregates, ameliorate behavioral deficits of drosophila model of PD, reduce α-syn accumulation in brains of PD flies, ameliorate neuropathological deficits in the tg mice
Research Models	In Drosophila, in tg mice
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	182.17
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	165.074
Density(Computed by ADMETlab 2.0)	1.103
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	0
Flexibility(Computed by ADMETlab 2.0)	inf
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-0.01
LogD(Computed by ADMETlab 2.0)	-2.328

ADMET properties

logP(Computed by ADMETlab 2.0)	-2.608
TPSA(Computed by SwissADME)	121.38
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	5

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)	-9.61

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.55