CID 10465333

Details

• Internal ID: fa5ff4bf-e9d1-41e3-b50a-2bdb0c48bbc5
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives
• IUPAC Name: 3-methyl-1H-pyrazolo[1,5-b]isoquinolin-9-one
• InChI: InChI=1S/C12H10N2O/c1-8-7-13-14-11(8)6-9-4-2-3-5-10(9)12(14)15/h2-7,13H,1H3
• InChI Key: LHQKZRJESIWELY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀N₂O
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.079312947 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.7433	74.33%
Blood Brain Barrier	+	0.9567	95.67%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8028	80.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9455	94.55%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7885	78.85%
BSEP inhibitior	-	0.6282	62.82%
P-glycoprotein inhibitior	-	0.9319	93.19%
P-glycoprotein substrate	-	0.9339	93.39%
CYP3A4 substrate	-	0.5212	52.12%
CYP2C9 substrate	+	0.5793	57.93%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.7749	77.49%
CYP2C9 inhibition	-	0.9453	94.53%
CYP2C19 inhibition	-	0.9379	93.79%
CYP2D6 inhibition	-	0.8586	85.86%
CYP1A2 inhibition	+	0.8971	89.71%
CYP2C8 inhibition	-	0.9043	90.43%
CYP inhibitory promiscuity	+	0.5060	50.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5818	58.18%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.5672	56.72%
Skin irritation	-	0.7660	76.60%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6159	61.59%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.8304	83.04%
skin sensitisation	-	0.8068	80.68%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4711	47.11%
Acute Oral Toxicity (c)	III	0.6415	64.15%
Estrogen receptor binding	+	0.6756	67.56%
Androgen receptor binding	-	0.6679	66.79%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5432	54.32%
Aromatase binding	+	0.6442	64.42%
PPAR gamma	+	0.5250	52.50%
Honey bee toxicity	-	0.9715	97.15%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	96.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.10%	93.99%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.60%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	86.75%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.28%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.53%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.35%	99.23%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.72%	92.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.33%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.10%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10465333
• LOTUS: LTS0194587
• wikiData: Q77311055