Basic information about inhibitors

IPAD-DB ID	C01311
Name	NIC5-15
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 7 H 1 4 O 6
Molecular Weight	194.18g/mol
IUPAC Name	(1S, 2S, 4S, 5R)-6-methoxycyclohexane-1, 2, 3, 4, 5-pentol
InChI	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H, 1H3/t2?, 3-, 4-, 5-, 6+, 7?/m0/s1
InChIKey	DSCFFEYYQKSRSV-FEPQRWDDSA-N
Canonical SMILES	COC1C(C(C(C(C1O)O)O)O)O
PubChem CID	164619
DrugBank Accession Number	DB12969
CAS Registry Number	10284-63-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	194.18
Hac(Computed by SwissADME)	13
Volume(Computed by ADMETlab 2.0)	173.813
Density(Computed by ADMETlab 2.0)	1.117
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	6
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-0.195
LogD(Computed by ADMETlab 2.0)	-1.815

ADMET properties

logP(Computed by ADMETlab 2.0)	-2.423
TPSA(Computed by SwissADME)	110.38
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	1

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)	-9.74

Druglikeness

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