2-(1-Chloro-3-hydroxyprop-1-en-2-yl)-4-methoxy-5-methylphenol

Details

• Internal ID: 363123e8-def4-4deb-a7d9-6e664c321a5c
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-(1-chloro-3-hydroxyprop-1-en-2-yl)-4-methoxy-5-methylphenol
• SMILES (Canonical): CC1=CC(=C(C=C1OC)C(=CCl)CO)O
• SMILES (Isomeric): CC1=CC(=C(C=C1OC)C(=CCl)CO)O
• InChI: InChI=1S/C11H13ClO3/c1-7-3-10(14)9(4-11(7)15-2)8(5-12)6-13/h3-5,13-14H,6H2,1-2H3
• InChI Key: QOJGUCCVEJCGRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃ClO₃
• Molecular Weight: 228.67 g/mol
• Exact Mass: 228.0553220 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.5095	50.95%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8497	84.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9291	92.91%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7534	75.34%
P-glycoprotein inhibitior	-	0.9412	94.12%
P-glycoprotein substrate	-	0.9181	91.81%
CYP3A4 substrate	-	0.5800	58.00%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7139	71.39%
CYP3A4 inhibition	+	0.5436	54.36%
CYP2C9 inhibition	-	0.5629	56.29%
CYP2C19 inhibition	+	0.7406	74.06%
CYP2D6 inhibition	-	0.8231	82.31%
CYP1A2 inhibition	+	0.7183	71.83%
CYP2C8 inhibition	-	0.6463	64.63%
CYP inhibitory promiscuity	+	0.7890	78.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6560	65.60%
Carcinogenicity (trinary)	Non-required	0.7473	74.73%
Eye corrosion	-	0.9211	92.11%
Eye irritation	-	0.7443	74.43%
Skin irritation	-	0.6489	64.89%
Skin corrosion	-	0.7860	78.60%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6997	69.97%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5570	55.70%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5066	50.66%
Acute Oral Toxicity (c)	III	0.7073	70.73%
Estrogen receptor binding	-	0.4907	49.07%
Androgen receptor binding	-	0.8984	89.84%
Thyroid receptor binding	-	0.6123	61.23%
Glucocorticoid receptor binding	-	0.6488	64.88%
Aromatase binding	-	0.6448	64.48%
PPAR gamma	+	0.6324	63.24%
Honey bee toxicity	-	0.8812	88.12%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9307	93.07%

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	97.11%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.30%	97.36%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.20%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.32%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.23%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.92%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.85%	94.00%
CHEMBL2535	P11166	Glucose transporter	83.43%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.98%	90.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.82%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.20%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.09%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.57%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21631007
• LOTUS: LTS0035446
• wikiData: Q105224918