Basic information about inhibitors

IPAD-DB ID	C00085
Name	Terpinolene
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 6
Molecular Weight	136.23 g/mol
IUPAC Name	1-methyl-4-propan-2-ylidenecyclohexene
InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H, 5-7H2, 1-3H3
InChIKey	MOYAFQVGZZPNRA-UHFFFAOYSA-N
Canonical SMILES	CC1=CCC(=C(C)C)CC1
PubChem CID	11463
DrugBank Accession Number	-
CAS Registry Number	586-62-9

Biological activity data

Ki	-
EC50	-
IC50	156.4±2.8 μg/mL(AChE), 147.1±2.5 μg/mL(BChE),
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	136.23
Hac(Computed by SwissADME)	10
Volume(Computed by ADMETlab 2.0)	167.687
Density(Computed by ADMETlab 2.0)	0.812
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	0
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.917
LogD(Computed by ADMETlab 2.0)	3.386

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	0.00 Ų
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.86 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: MW<160
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 2 violations: MW<200, Heteroatoms<2
Bioavailability Score(Computed by SwissADME)	0.55