Basic information about inhibitors

IPAD-DB ID	C00165
Name	(-)-Phenserine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 3 N 3 O 2
Molecular Weight	337.4 g/mol
IUPAC Name	[(3aR, 8bS)-3, 4, 8b-trimethyl-2, 3a-dihydro-1H-pyrrolo[2, 3-b]indol-7-yl] N-phenylcarbamate
InChI	InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10, 13, 18H, 11-12H2, 1-3H3, (H, 21, 24)/t18-, 20+/m1/s1
InChIKey	PBHFNBQPZCRWQP-QUCCMNQESA-N
Canonical SMILES	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C
PubChem CID	192706
DrugBank Accession Number	DB04892
CAS Registry Number	101246-66-6

Biological activity data

Ki	670 nM(cholinergic activities )
EC50	-
IC50	22 nM(AChE), 1560 nM(BChE),
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	(1) (–)-phenserine can reduce the translation of amyloid precursor protein (APP) to reduce Aβ concentrations,
Research Models	-
Main Source	A derivative of Physostigmine
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	337.42
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	352.366
Density(Computed by ADMETlab 2.0)	0.957
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	12
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.19
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-4.402
LogD(Computed by ADMETlab 2.0)	3.267

ADMET properties

logP(Computed by ADMETlab 2.0)	3.165
TPSA(Computed by SwissADME)	44.81
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.13

Druglikeness

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