Basic information about inhibitors

IPAD-DB ID	D00029
Name	Tamoxifen
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 6 H 2 9 N O
Molecular Weight	371.5 g/mol
IUPAC Name	2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
InChI	InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
InChIKey	NKANXQFJJICGDU-QPLCGJKRSA-N
Canonical SMILES	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
PubChem CID	2733526
DrugBank Accession Number	DB00675
CAS Registry Number	10540-29-1

Biological activity data

Ki	-
EC50	-
IC50	8.64 μM (MCF-7),
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects
Research Models	Kidney fibroblast (Vero) cells, oral human carcinoma (KB) cells, human breast cancer (MCF-7) cells, lung cancer (NCI-H187) cells
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	371.51
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	426.005
Density(Computed by ADMETlab 2.0)	0.871
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	3
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.421
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.966
LogD(Computed by ADMETlab 2.0)	4.781

ADMET properties

logP(Computed by ADMETlab 2.0)	5.745
TPSA(Computed by SwissADME)	12.47
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	8

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-3.5

Druglikeness

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