4'-Methoxywithasomnine

Details

• Internal ID: e17164b2-5527-4341-981a-f2f4519fa72a
• Taxonomy: Organoheterocyclic compounds > Azoles > Pyrazoles > Phenylpyrazoles
• IUPAC Name: 3-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
• SMILES (Canonical): COC1=CC=C(C=C1)C2=C3CCCN3N=C2
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=C3CCCN3N=C2
• InChI: InChI=1S/C13H14N2O/c1-16-11-6-4-10(5-7-11)12-9-14-15-8-2-3-13(12)15/h4-7,9H,2-3,8H2,1H3
• InChI Key: IRSHDNKVZGCDJZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.110613074 g/mol
• Topological Polar Surface Area (TPSA): 27.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9599	95.99%
Blood Brain Barrier	+	0.8987	89.87%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8083	80.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9589	95.89%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.5607	56.07%
P-glycoprotein inhibitior	-	0.9533	95.33%
P-glycoprotein substrate	-	0.8277	82.77%
CYP3A4 substrate	-	0.5431	54.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7090	70.90%
CYP3A4 inhibition	-	0.7480	74.80%
CYP2C9 inhibition	+	0.6136	61.36%
CYP2C19 inhibition	+	0.5389	53.89%
CYP2D6 inhibition	-	0.7027	70.27%
CYP1A2 inhibition	+	0.8745	87.45%
CYP2C8 inhibition	-	0.7313	73.13%
CYP inhibitory promiscuity	+	0.8207	82.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8640	86.40%
Carcinogenicity (trinary)	Non-required	0.5263	52.63%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.6215	62.15%
Skin irritation	-	0.7261	72.61%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8228	82.28%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8826	88.26%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7309	73.09%
Acute Oral Toxicity (c)	III	0.5067	50.67%
Estrogen receptor binding	+	0.8512	85.12%
Androgen receptor binding	+	0.6526	65.26%
Thyroid receptor binding	+	0.5640	56.40%
Glucocorticoid receptor binding	-	0.5307	53.07%
Aromatase binding	+	0.7243	72.43%
PPAR gamma	+	0.5953	59.53%
Honey bee toxicity	-	0.9572	95.72%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.4668	46.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.34%	96.09%
CHEMBL5747	Q92793	CREB-binding protein	95.53%	95.12%
CHEMBL2581	P07339	Cathepsin D	94.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.66%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.56%	94.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.68%	97.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.72%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.38%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.42%	81.11%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	84.65%	92.86%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.48%	95.53%
CHEMBL1907	P15144	Aminopeptidase N	82.86%	93.31%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.23%	96.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.13%	93.99%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.75%	90.24%
CHEMBL4208	P20618	Proteasome component C5	80.71%	90.00%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 86191194
• LOTUS: LTS0111093
• wikiData: Q105119099