3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole

Details

• Internal ID: bee9b12d-e90a-45a1-8d1f-96aeabecb4dc
• Taxonomy: Organoheterocyclic compounds > Pyrrolopyrazoles
• IUPAC Name: 3-(4-methoxyphenyl)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazole
• SMILES (Canonical): COC1=CC=C(C=C1)C2C=NN3C2CCC3
• SMILES (Isomeric): COC1=CC=C(C=C1)C2C=NN3C2CCC3
• InChI: InChI=1S/C13H16N2O/c1-16-11-6-4-10(5-7-11)12-9-14-15-8-2-3-13(12)15/h4-7,9,12-13H,2-3,8H2,1H3
• InChI Key: PBDGBPMJSGCVLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O
• Molecular Weight: 216.28 g/mol
• Exact Mass: 216.126263138 g/mol
• Topological Polar Surface Area (TPSA): 24.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.24
• 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	+	0.9971	99.71%
Caco-2	+	0.9486	94.86%
Blood Brain Barrier	+	0.8948	89.48%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7324	73.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7122	71.22%
P-glycoprotein inhibitior	-	0.9551	95.51%
P-glycoprotein substrate	-	0.8892	88.92%
CYP3A4 substrate	-	0.5095	50.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3998	39.98%
CYP3A4 inhibition	-	0.7601	76.01%
CYP2C9 inhibition	-	0.5680	56.80%
CYP2C19 inhibition	-	0.5513	55.13%
CYP2D6 inhibition	-	0.6805	68.05%
CYP1A2 inhibition	+	0.8651	86.51%
CYP2C8 inhibition	-	0.8899	88.99%
CYP inhibitory promiscuity	+	0.6456	64.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.9184	91.84%
Skin irritation	-	0.6853	68.53%
Skin corrosion	-	0.8581	85.81%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8099	80.99%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8409	84.09%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5559	55.59%
Acute Oral Toxicity (c)	III	0.5628	56.28%
Estrogen receptor binding	-	0.5212	52.12%
Androgen receptor binding	+	0.6957	69.57%
Thyroid receptor binding	-	0.6430	64.30%
Glucocorticoid receptor binding	-	0.6903	69.03%
Aromatase binding	+	0.5184	51.84%
PPAR gamma	-	0.6954	69.54%
Honey bee toxicity	-	0.9829	98.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	-	0.5893	58.93%

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	96.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.24%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.85%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.62%	99.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.09%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.54%	98.95%
CHEMBL4208	P20618	Proteasome component C5	85.45%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.07%	91.11%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.61%	97.53%
CHEMBL221	P23219	Cyclooxygenase-1	82.57%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.55%	82.69%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	80.90%	92.86%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 163039580
• LOTUS: LTS0060185
• wikiData: Q105205088