2,2'-Benzylidenebis(3-methylbenzofuran)

Details

• Internal ID: 848518e7-744b-41b9-8a4d-9f23afdce4da
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)-phenylmethyl]-1-benzofuran
• SMILES (Canonical): CC1=C(OC2=CC=CC=C12)C(C3=CC=CC=C3)C4=C(C5=CC=CC=C5O4)C
• SMILES (Isomeric): CC1=C(OC2=CC=CC=C12)C(C3=CC=CC=C3)C4=C(C5=CC=CC=C5O4)C
• InChI: InChI=1S/C25H20O2/c1-16-19-12-6-8-14-21(19)26-24(16)23(18-10-4-3-5-11-18)25-17(2)20-13-7-9-15-22(20)27-25/h3-15,23H,1-2H3
• InChI Key: HXVLNMWFSLLIHE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₀O₂
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.98
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• HXVLNMWFSLLIHE-UHFFFAOYSA-N
• 3-Methyl-2-[(3-methyl-1-benzofuran-2-yl)(phenyl)methyl]-1-benzofuran #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7875	78.75%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5565	55.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9748	97.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8329	83.29%
P-glycoprotein inhibitior	+	0.6811	68.11%
P-glycoprotein substrate	-	0.9149	91.49%
CYP3A4 substrate	-	0.5843	58.43%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.6824	68.24%
CYP3A4 inhibition	-	0.7943	79.43%
CYP2C9 inhibition	-	0.7790	77.90%
CYP2C19 inhibition	+	0.7310	73.10%
CYP2D6 inhibition	-	0.8600	86.00%
CYP1A2 inhibition	+	0.9241	92.41%
CYP2C8 inhibition	-	0.8247	82.47%
CYP inhibitory promiscuity	+	0.8193	81.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Danger	0.4501	45.01%
Eye corrosion	-	0.9682	96.82%
Eye irritation	-	0.8754	87.54%
Skin irritation	+	0.5433	54.33%
Skin corrosion	-	0.9793	97.93%
Ames mutagenesis	-	0.6637	66.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.9114	91.14%
Micronuclear	-	0.5173	51.73%
Hepatotoxicity	+	0.7231	72.31%
skin sensitisation	+	0.5248	52.48%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7828	78.28%
Acute Oral Toxicity (c)	III	0.4346	43.46%
Estrogen receptor binding	+	0.9402	94.02%
Androgen receptor binding	+	0.7438	74.38%
Thyroid receptor binding	+	0.7535	75.35%
Glucocorticoid receptor binding	+	0.7578	75.78%
Aromatase binding	+	0.8726	87.26%
PPAR gamma	+	0.7552	75.52%
Honey bee toxicity	-	0.8673	86.73%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8708	87.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	95.47%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.25%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.30%	93.65%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.83%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.47%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	84.60%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.86%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.58%	89.00%

Plants that contains it

• Podophyllum hexandrum

Cross-Links

• PubChem: 631793
• NPASS: NPC154880