3,6-Dimethyl-1H-indazole

Details

• Internal ID: 229c6639-3e47-451a-9d96-c9b473652850
• Taxonomy: Organoheterocyclic compounds > Benzopyrazoles > Indazoles
• IUPAC Name: 3,6-dimethyl-2H-indazole
• SMILES (Canonical): CC1=CC2=NNC(=C2C=C1)C
• SMILES (Isomeric): CC1=CC2=NNC(=C2C=C1)C
• InChI: InChI=1S/C9H10N2/c1-6-3-4-8-7(2)10-11-9(8)5-6/h3-5H,1-2H3,(H,10,11)
• InChI Key: YELUYTLFUPWAIQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀N₂
• Molecular Weight: 146.19 g/mol
• Exact Mass: 146.084398327 g/mol
• Topological Polar Surface Area (TPSA): 28.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 7746-28-3
• 3,6-dimethyl-2H-indazole
• 1H-Indazole, 3,6-dimethyl-
• SCHEMBL12247
• 3,6-Dimethyl-1H-indazole #
• SCHEMBL13154871
• DTXSID80343442
• YELUYTLFUPWAIQ-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.6480	64.80%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.6582	65.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9620	96.20%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7931	79.31%
P-glycoprotein inhibitior	-	0.9837	98.37%
P-glycoprotein substrate	-	0.8932	89.32%
CYP3A4 substrate	-	0.6861	68.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8118	81.18%
CYP3A4 inhibition	-	0.6555	65.55%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.7414	74.14%
CYP2D6 inhibition	-	0.7050	70.50%
CYP1A2 inhibition	+	0.7986	79.86%
CYP2C8 inhibition	-	0.8202	82.02%
CYP inhibitory promiscuity	-	0.7095	70.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5685	56.85%
Eye corrosion	-	0.9950	99.50%
Eye irritation	+	0.9885	98.85%
Skin irritation	+	0.6494	64.94%
Skin corrosion	-	0.9335	93.35%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5991	59.91%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.8462	84.62%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.5730	57.30%
Acute Oral Toxicity (c)	III	0.7335	73.35%
Estrogen receptor binding	-	0.8848	88.48%
Androgen receptor binding	-	0.7357	73.57%
Thyroid receptor binding	-	0.7405	74.05%
Glucocorticoid receptor binding	-	0.6664	66.64%
Aromatase binding	-	0.6473	64.73%
PPAR gamma	-	0.8785	87.85%
Honey bee toxicity	-	0.9705	97.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.8500	85.00%
Fish aquatic toxicity	+	0.6685	66.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	90.75%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	90.04%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.61%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.18%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.06%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.99%	93.65%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.95%	93.99%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.88%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.87%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.26%	86.33%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.09%	85.49%

Plants that contains it

• Schisandra chinensis

Cross-Links

• PubChem: 589741
• NPASS: NPC87360