Basic information about inhibitors

IPAD-DB ID	C00304
Name	Trans-Caryophyllene
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 2 4
Molecular Weight	204.35 g/mol
IUPAC Name	(1R, 4E, 9S)-4, 11, 11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
InChI	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3, 4)14(13)9-8-11/h6, 13-14H, 2, 5, 7-10H2, 1, 3-4H3/b11-6+/t13-, 14-/m1/s1
InChIKey	NPNUFJAVOOONJE-GFUGXAQUSA-N
Canonical SMILES	CC1=CCCC(=C)C2CC(C2CC1)(C)C
PubChem CID	5281515
DrugBank Accession Number	-
CAS Registry Number	87-44-5

Biological activity data

Ki	-
EC50	-
IC50	78.6±1.3 μg/mL(BChE),
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	204.35
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	245.61
Density(Computed by ADMETlab 2.0)	0.831
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	11
nHet(Computed by ADMETlab 2.0)	0
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-6.163
LogD(Computed by ADMETlab 2.0)	4.682

ADMET properties

logP(Computed by ADMETlab 2.0)	5.906
TPSA(Computed by SwissADME)	0
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

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)	Yes
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)	-4.44

Druglikeness

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