Triclosan

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	434ccd6e-7ecc-476b-8b0c-7a54e88bc547
Taxonomy	Benzenoids > Benzene and substituted derivatives > Diphenylethers
IUPAC Name	5-chloro-2-(2,4-dichlorophenoxy)phenol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
InChI Key	XEFQLINVKFYRCS-UHFFFAOYSA-N
Popularity	8,224 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₇Cl₃O₂
Molecular Weight	289.50 g/mol
Exact Mass	287.951163 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	5.00
Atomic LogP (AlogP)	5.14
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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3380-34-5

5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL

Cloxifenolum

2,4,4'-Trichloro-2'-hydroxydiphenyl ether

Triclosanum

Irgasan DP300

Stri-Dex Cleansing Bar

Stri-Dex Face Wash

CH 3565

Phenol, 5-chloro-2-(2,4-dichlorophenoxy)-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9143	91.43%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.9013	90.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9446	94.46%
OATP1B3 inhibitior	+	0.8692	86.92%
MATE1 inhibitior	+	0.5800	58.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7793	77.93%
P-glycoprotein inhibitior	-	0.9191	91.91%
P-glycoprotein substrate	-	0.9907	99.07%
CYP3A4 substrate	-	0.5673	56.73%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.7049	70.49%
CYP3A4 inhibition	-	0.8979	89.79%
CYP2C9 inhibition	+	0.6565	65.65%
CYP2C19 inhibition	+	0.8943	89.43%
CYP2D6 inhibition	-	0.8851	88.51%
CYP1A2 inhibition	+	0.8668	86.68%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.7195	71.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6053	60.53%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.7780	77.80%
Eye irritation	+	0.8009	80.09%
Skin irritation	+	0.6619	66.19%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7735	77.35%
Micronuclear	-	0.6744	67.44%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.9148	91.48%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7827	78.27%
Acute Oral Toxicity (c)	III	0.7936	79.36%
Estrogen receptor binding	+	0.8351	83.51%
Androgen receptor binding	-	0.5617	56.17%
Thyroid receptor binding	+	0.9217	92.17%
Glucocorticoid receptor binding	+	0.8231	82.31%
Aromatase binding	+	0.7547	75.47%
PPAR gamma	+	0.9538	95.38%
Honey bee toxicity	-	0.9292	92.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7183	71.83%
Fish aquatic toxicity	+	0.9844	98.44%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	7943.3 nM	Potency	via CMAUP
CHEMBL5586	P16152	Carbonyl reductase [NADPH] 1	400 nM 60 nM	IC50 Ki	PMID: 19097799 via Super-PRED
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	7847 nM	AC50	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	199.5 nM 199.5 nM	Potency Potency	via Super-PRED via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	31.6 nM 31.6 nM	Potency Potency	via CMAUP via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3194	P02766	Transthyretin	97.20%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.18%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	91.54%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.27%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.98%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.56%	94.73%
CHEMBL2104	Q99571	P2X purinoceptor 4	86.70%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.51%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.49%	97.21%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.39%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.73%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.12%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.54%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.43%	90.24%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.70%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.22%	95.56%
CHEMBL3202	P48147	Prolyl endopeptidase	80.07%	90.65%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Eriobotrya japonica

Rhodiola crenulata

Cross-Links

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PubChem	5564
NPASS	NPC205213
ChEMBL	CHEMBL849

Triclosan

Table of Contents

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties (via admetSAR 2)

Targets

Proven Targets:

Predicted Targets (via Super-PRED):

Plants that contains it

Cross-Links