Poipuol

Details

• Internal ID: 4666fc55-c763-4d16-a2b4-888ae225435f
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-chloro-2-[3-(dichloromethylidene)hexyl]benzene-1,3-diol
• InChI: InChI=1S/C13H15Cl3O2/c1-2-3-8(13(15)16)4-5-10-11(17)6-9(14)7-12(10)18/h6-7,17-18H,2-5H2,1H3
• InChI Key: MCESILKHKPMVEI-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅Cl₃O₂
• Molecular Weight: 309.60 g/mol
• Exact Mass: 308.013763 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.17
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 848616-38-6
• 5-chloro-2-[3-(dichloromethylidene)hexyl]benzene-1,3-diol
• 5-chloro-2-(3-(dichloromethylidene)hexyl)benzene-1,3-diol
• RefChem:929500
• 1,3-Benzenediol, 5-chloro-2-[3-(dichloromethylene)hexyl]-
• DTXSID50465943

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.8541	85.41%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8207	82.07%
OATP2B1 inhibitior	-	0.7087	70.87%
OATP1B1 inhibitior	+	0.7931	79.31%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.6838	68.38%
BSEP inhibitior	-	0.7876	78.76%
P-glycoprotein inhibitior	-	0.8848	88.48%
P-glycoprotein substrate	-	0.8748	87.48%
CYP3A4 substrate	-	0.5165	51.65%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.6702	67.02%
CYP3A4 inhibition	+	0.6920	69.20%
CYP2C9 inhibition	+	0.6154	61.54%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7500	75.00%
CYP1A2 inhibition	+	0.6243	62.43%
CYP2C8 inhibition	+	0.5771	57.71%
CYP inhibitory promiscuity	+	0.9026	90.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6761	67.61%
Carcinogenicity (trinary)	Non-required	0.5943	59.43%
Eye corrosion	-	0.9215	92.15%
Eye irritation	-	0.5434	54.34%
Skin irritation	-	0.6432	64.32%
Skin corrosion	-	0.8029	80.29%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7578	75.78%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5073	50.73%
skin sensitisation	+	0.6148	61.48%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5902	59.02%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7504	75.04%
Acute Oral Toxicity (c)	III	0.5339	53.39%
Estrogen receptor binding	+	0.8289	82.89%
Androgen receptor binding	+	0.5464	54.64%
Thyroid receptor binding	+	0.7609	76.09%
Glucocorticoid receptor binding	+	0.8140	81.40%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.9457	94.57%
Honey bee toxicity	-	0.9530	95.30%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7268	72.68%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.02%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.60%	86.92%
CHEMBL2581	P07339	Cathepsin D	89.67%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.35%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.19%	92.68%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.70%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.65%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	83.31%	98.35%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.30%	96.37%

Plants that contains it

• Cannabis sativa

Cross-Links

• PubChem: 11438296
• LOTUS: LTS0123328
• wikiData: Q105374106