Basic information about inhibitors

IPAD-DB ID	D01304
Name	alpha-Chlorohydrin
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 3 H 7 C l O 2
Molecular Weight	110.54
IUPAC Name	3-chloropropane-1,2-diol
InChI	InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
InChIKey	SSZWWUDQMAHNAQ-UHFFFAOYSA-N
Canonical SMILES	C(C(CCl)O)O
PubChem CID	7290
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	110.54
Hac(Computed by SwissADME)	6
Volume(Computed by ADMETlab 2.0)	93.236
Density(Computed by ADMETlab 2.0)	1.18
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	3
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)	1
LogS(Computed by ADMETlab 2.0)	0.735
LogD(Computed by ADMETlab 2.0)	-1.068

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.512
TPSA(Computed by SwissADME)	40.46
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	2
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)	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)	-7.32

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55