Basic information about inhibitors

IPAD-DB ID	D01335
Name	alpha-pinene
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 6
Molecular Weight	136.23
IUPAC Name	2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
InChI	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChIKey	GRWFGVWFFZKLTI-UHFFFAOYSA-N
Canonical SMILES	CC1=CCC2CC1C2(C)C
PubChem CID	6654
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)	136.23
Hac(Computed by SwissADME)	10
Volume(Computed by ADMETlab 2.0)	161.767
Density(Computed by ADMETlab 2.0)	0.842
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	3
nHet(Computed by ADMETlab 2.0)	0
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	8
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-4.662
LogD(Computed by ADMETlab 2.0)	3.746

ADMET properties

logP(Computed by ADMETlab 2.0)	4.125
TPSA(Computed by SwissADME)	0
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-3.95

Druglikeness

Lipinski(Computed by SwissADME)	1
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