(4-Methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone

Details

• Internal ID: 17c26b1f-db81-49b6-966f-fa1a94b8c3ca
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: (4-methoxy-1,3-benzodioxol-5-yl)-phenylmethanone
• SMILES (Canonical): COC1=C(C=CC2=C1OCO2)C(=O)C3=CC=CC=C3
• SMILES (Isomeric): COC1=C(C=CC2=C1OCO2)C(=O)C3=CC=CC=C3
• InChI: InChI=1S/C15H12O4/c1-17-14-11(7-8-12-15(14)19-9-18-12)13(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChI Key: SUKAEERDMQPLMM-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 872881-74-8
• 2-methoxy-3,4-methylenedioxybenzophenone
• CHEMBL497717
• SUKAEERDMQPLMM-UHFFFAOYSA-
• DTXSID20475539
• PD180517
• F50165
• (4-methoxy-1,3-benzodioxol-5-yl)-phenylmethanone
• InChI=1/C15H12O4/c1-17-14-11(7-8-12-15(14)19-9-18-12)13(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7829	78.29%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6975	69.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9580	95.80%
OATP1B3 inhibitior	+	0.9874	98.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6752	67.52%
P-glycoprotein inhibitior	-	0.6152	61.52%
P-glycoprotein substrate	-	0.9687	96.87%
CYP3A4 substrate	-	0.6266	62.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7501	75.01%
CYP3A4 inhibition	+	0.8832	88.32%
CYP2C9 inhibition	+	0.9264	92.64%
CYP2C19 inhibition	+	0.9583	95.83%
CYP2D6 inhibition	+	0.8259	82.59%
CYP1A2 inhibition	+	0.7890	78.90%
CYP2C8 inhibition	-	0.6667	66.67%
CYP inhibitory promiscuity	+	0.9180	91.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Warning	0.4677	46.77%
Eye corrosion	-	0.9613	96.13%
Eye irritation	+	0.7950	79.50%
Skin irritation	-	0.6850	68.50%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4648	46.48%
Micronuclear	+	0.7974	79.74%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.5779	57.79%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5927	59.27%
Acute Oral Toxicity (c)	III	0.6918	69.18%
Estrogen receptor binding	+	0.9382	93.82%
Androgen receptor binding	+	0.7188	71.88%
Thyroid receptor binding	+	0.6154	61.54%
Glucocorticoid receptor binding	+	0.7931	79.31%
Aromatase binding	+	0.7387	73.87%
PPAR gamma	-	0.5410	54.10%
Honey bee toxicity	-	0.9331	93.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9565	95.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.29%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.11%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.70%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.37%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.44%	96.09%
CHEMBL2535	P11166	Glucose transporter	88.13%	98.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.09%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.85%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.66%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.03%	90.17%

Plants that contains it

• Lindera neesiana

Cross-Links

• PubChem: 11999967
• LOTUS: LTS0111176
• wikiData: Q82306129