3-(Chloromethylene)-2,3-dihydro-1-benzooxepin-7-methanol

Details

• Internal ID: ffefbdc8-ce1a-4e38-8150-dc69c84478a7
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol
• SMILES (Canonical): C1C(=CCl)C=CC2=C(O1)C=CC(=C2)CO
• SMILES (Isomeric): C1/C(=C\Cl)/C=CC2=C(O1)C=CC(=C2)CO
• InChI: InChI=1S/C12H11ClO2/c13-6-10-1-3-11-5-9(7-14)2-4-12(11)15-8-10/h1-6,14H,7-8H2/b10-6-
• InChI Key: VKTZUNYCRLMMMT-POHAHGRESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁ClO₂
• Molecular Weight: 222.67 g/mol
• Exact Mass: 222.0447573 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL505419
• SCHEMBL6108387
• CHEBI:204835
• [(3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl]methanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9022	90.22%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4843	48.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9821	98.21%
P-glycoprotein substrate	-	0.8688	86.88%
CYP3A4 substrate	-	0.5573	55.73%
CYP2C9 substrate	+	0.6108	61.08%
CYP2D6 substrate	-	0.6685	66.85%
CYP3A4 inhibition	-	0.8096	80.96%
CYP2C9 inhibition	-	0.6210	62.10%
CYP2C19 inhibition	+	0.6354	63.54%
CYP2D6 inhibition	-	0.8137	81.37%
CYP1A2 inhibition	+	0.7732	77.32%
CYP2C8 inhibition	-	0.7389	73.89%
CYP inhibitory promiscuity	+	0.6180	61.80%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.6446	64.46%
Carcinogenicity (trinary)	Non-required	0.5738	57.38%
Eye corrosion	-	0.8069	80.69%
Eye irritation	+	0.9778	97.78%
Skin irritation	+	0.5895	58.95%
Skin corrosion	-	0.6311	63.11%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5218	52.18%
Micronuclear	-	0.6499	64.99%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6333	63.33%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6411	64.11%
Acute Oral Toxicity (c)	III	0.5047	50.47%
Estrogen receptor binding	+	0.7907	79.07%
Androgen receptor binding	+	0.7320	73.20%
Thyroid receptor binding	+	0.5281	52.81%
Glucocorticoid receptor binding	-	0.4905	49.05%
Aromatase binding	+	0.5340	53.40%
PPAR gamma	+	0.7697	76.97%
Honey bee toxicity	-	0.7744	77.44%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7508	75.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.51%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.04%	91.11%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	90.98%	89.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.56%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.17%	90.24%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.68%	93.99%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.63%	89.44%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	84.66%	85.49%
CHEMBL2581	P07339	Cathepsin D	83.78%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.83%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.62%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.60%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.55%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.55%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.28%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11470105
• LOTUS: LTS0250327
• wikiData: Q77420363